CAS
898792-48-8 Purity
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898792-48-8 Purity
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7-(2,6-Dimethoxyphenyl)-7-oxoheptanoic acid
CAS
898792-51-3
Catalog Number
ACM898792513
Category
Other Products
Molecular Weight
280.32
Molecular Formula
C15H20O5
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Specification
Synonyms
7-(2,6-DIMETHOXYPHENYL)-7-OXOHEPTANOIC ACID
IUPAC Name
7-(2,6-dimethoxyphenyl)-7-oxoheptanoic acid
SMILES
COC1=C(C(=CC=C1)OC)C(=O)CCCCCC(=O)O
InChI Key
HPGVUUKWPWFECL-UHFFFAOYSA-N
Boiling Point
462.7ºC at 760 mmHg
Flash Point
169.6ºC
Density
1.138g/cm³
Exact Mass
280.13100
H-Bond Acceptor
5
H-Bond Donor
1
What is the molecular formula of the compound mentioned in the reference?
The molecular formula is C15H20O5.
What is the molecular weight of the compound?
The molecular weight is 280.32 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 7-(2,6-dimethoxyphenyl)-7-oxoheptanoic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C15H20O5/c1-19-12-8-6-9-13(20-2)15(12)11(16)7-4-3-5-10-14(17)18/h6,8-9H,3-5,7,10H2,1-2H3,(H,17,18).
What is the InChIKey of the compound?
The InChIKey is HPGVUUKWPWFECL-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is COC1=C(C(=CC=C1)OC)C(=O)CCCCCC(=O)O.
How many hydrogen bond donor counts are there in the compound?
There is one hydrogen bond donor count.
How many hydrogen bond acceptor counts are there in the compound?
There are five hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 72.8 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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