2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid

C10H14O3 — CID 71341724

IUPAC2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC(=O)C1=CCCCC1(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-10(8,2)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyLMWAZWNSVVEVOI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid

2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid (PubChem CID 71341724) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid
PubChem CID71341724
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCC(=O)C1=CCCCC1(C)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-10(8,2)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyLMWAZWNSVVEVOI-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid (CID 71341724) is 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid is CC(=O)C1=CCCCC1(C)C(=O)O.
What is the InChIKey of 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is LMWAZWNSVVEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)8-5-3-4-6-10(8,2)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid?
2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 71341724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).