2-(carboxymethyl)cyclohexene-1-carboxylic acid

C9H12O4 — CID 10932094

IUPAC2-(carboxymethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)CC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKeyPVUSUYXIVGSQHU-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.42
Rot. Bonds3

About 2-(carboxymethyl)cyclohexene-1-carboxylic acid

2-(carboxymethyl)cyclohexene-1-carboxylic acid (PubChem CID 10932094) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(carboxymethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)cyclohexene-1-carboxylic acid
PubChem CID10932094
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(carboxymethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)CC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKeyPVUSUYXIVGSQHU-UHFFFAOYSA-N
XLogP1.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)cyclohexene-1-carboxylic acid (CID 10932094) is 2-(carboxymethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)cyclohexene-1-carboxylic acid is O=C(O)CC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-(carboxymethyl)cyclohexene-1-carboxylic acid?
The InChIKey is PVUSUYXIVGSQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-5H2,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethyl)cyclohexene-1-carboxylic acid?
2-(carboxymethyl)cyclohexene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 10932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).