2-acetyloxycyclohexene-1-carboxylic acid

C9H12O4 — CID 175607129

IUPAC2-acetyloxycyclohexene-1-carboxylic acid
SMILESCC(=O)OC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyHAVPBKUZSXNAPJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.46
Rot. Bonds2

About 2-acetyloxycyclohexene-1-carboxylic acid

2-acetyloxycyclohexene-1-carboxylic acid (PubChem CID 175607129) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-acetyloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyloxycyclohexene-1-carboxylic acid
PubChem CID175607129
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-acetyloxycyclohexene-1-carboxylic acid
SMILESCC(=O)OC1=C(C(=O)O)CCCC1
InChIInChI=1S/C9H12O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyHAVPBKUZSXNAPJ-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxycyclohexene-1-carboxylic acid?
The IUPAC name of 2-acetyloxycyclohexene-1-carboxylic acid (CID 175607129) is 2-acetyloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-acetyloxycyclohexene-1-carboxylic acid?
The canonical SMILES for 2-acetyloxycyclohexene-1-carboxylic acid is CC(=O)OC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-acetyloxycyclohexene-1-carboxylic acid?
The InChIKey is HAVPBKUZSXNAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-acetyloxycyclohexene-1-carboxylic acid?
2-acetyloxycyclohexene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 175607129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).