CAS
94220-38-9 Purity
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94220-38-9 Purity
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Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate
CAS
942205-97-2
Catalog Number
ACM942205972
Category
Other Products
Molecular Weight
144.21144;g/mol
Molecular Formula
C13H19NO5
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Specification
IUPAC Name
2-propylpentanoicacid
Canonical SMILES
CCCC(CCC)C(=O)O
InChI Key
NIJJYAXOARWZEE-UHFFFAOYSA-N
EC Number
202-777-3
What is the molecular formula of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
The molecular formula is C13H17NO5.
When was Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate created and modified in PubChem?
It was created on 2010-03-15 and modified on 2023-12-30.
What is the IUPAC name of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
The IUPAC name is ethyl 1-acetyl-2-(2-ethoxy-2-oxoethyl)pyrrole-3-carboxylate.
What is the InChI of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
InChI=1S/C13H17NO5/c1-4-18-12(16)8-11-10(13(17)19-5-2)6-7-14(11)9(3)15/h6-7H,4-5,8H2,1-3H3
What is the InChIKey of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
PHSYGGRXHYRIKD-UHFFFAOYSA-N
How many hydrogen bond donor counts does Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate have?
It has 0 hydrogen bond donor counts.
What is the exact mass of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
The exact mass is 267.11067264 g/mol.
What is the topological polar surface area of Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate?
The topological polar surface area is 74.6 Ų.
How many rotatable bond counts does Ethyl 2-((ethoxycarbonyl)-methyl)-1-acetyl-1H-pyrrole-3-carboxylate have?
It has 7 rotatable bond counts.
Is the compound considered canonicalized in PubChem?
Yes, the compound is canonicalized in PubChem.
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