CAS
898832-40-1 Purity
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898832-40-1 Purity
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11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid
CAS
89886-60-2
Catalog Number
ACM89886602
Category
Other Products
Molecular Weight
316.43
Molecular Formula
C20H28O3
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Specification
Synonyms
15-DEOXY-DELTA12,14-PROSTAGLANDIN J2;11-OXO-PROSTA-5Z,9,12E,14Z-TETRAEN-1-OIC ACID;11-Oxoprosta-(5Z,9,12E,14Z)-tetraen-1-oic acid, 15-Deoxy-Δ12,14-PGJ2
IUPAC Name
7-[(1S)-5-oct-2-enylidene-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILES
CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
InChI Key
VHRUMKCAEVRUBK-KRWDZBQOSA-N
Flash Point
-9ºC
Exact Mass
316.20400
Hazard Statements
F: Flammable;Xi: Irritant;
H-Bond Acceptor
3
H-Bond Donor
1
Safety Description
16-26-29-33-36/37/39
What is the molecular formula of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The molecular formula is C20H28O3.
What is the molecular weight of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The molecular weight is 316.4 g/mol.
What is the IUPAC name of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The IUPAC name is (Z)-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the InChI of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1.
What is the InChIKey of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The InChIKey is VHRUMKCAEVRUBK-WKELIDJCSA-N.
What is the canonical SMILES of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The canonical SMILES is CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O.
How many hydrogen bond donor counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?
It has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?
It has 3 hydrogen bond acceptor counts.
How many rotatable bond counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?
It has 11 rotatable bond counts.
What is the topological polar surface area of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?
The topological polar surface area is 54.4?2.
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