4-acetyl-5-methoxycyclohexene-1-carboxylic acid

C10H14O4 — CID 163901559

IUPAC4-acetyl-5-methoxycyclohexene-1-carboxylic acid
SMILESCOC1CC(C(=O)O)=CCC1C(C)=O
InChIInChI=1S/C10H14O4/c1-6(11)8-4-3-7(10(12)13)5-9(8)14-2/h3,8-9H,4-5H2,1-2H3,(H,12,13)
InChIKeyQKHHLHFFWLBJKM-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.01
Rot. Bonds3

About 4-acetyl-5-methoxycyclohexene-1-carboxylic acid

4-acetyl-5-methoxycyclohexene-1-carboxylic acid (PubChem CID 163901559) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-acetyl-5-methoxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-5-methoxycyclohexene-1-carboxylic acid
PubChem CID163901559
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-acetyl-5-methoxycyclohexene-1-carboxylic acid
SMILESCOC1CC(C(=O)O)=CCC1C(C)=O
InChIInChI=1S/C10H14O4/c1-6(11)8-4-3-7(10(12)13)5-9(8)14-2/h3,8-9H,4-5H2,1-2H3,(H,12,13)
InChIKeyQKHHLHFFWLBJKM-UHFFFAOYSA-N
XLogP1.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-5-ethylcyclohexene-1-carboxylic acid
CID 170391477
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
(4R,5R)-5-(carboxymethoxy)-4-hydroxycyclohexene-1-carboxylic acid
CID 11171941
1-[(1S,2S)-2-methoxycyclopropyl]ethanone
CID 134856757
(4S)-4-aminocyclopentene-1-carboxylic acid
CID 12645058
(4S)-4-aminocyclopentene-1-carboxylic acid;hydrochloride
CID 155905079
4-aminocyclopentene-1-carboxylic acid;hydrochloride
CID 12645057
(1R,6S)-7,7-dimethylbicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 71367079
4-(1-formyloxyethylideneamino)-5-methylcyclohexene-1-carboxylic acid
CID 143617293
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
1-(4-methylcyclopenten-1-yl)ethanone
CID 67159901
1-(5-methoxy-6-methylcyclohex-3-en-1-yl)ethanone
CID 130029378

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methoxycyclohexene-1-carboxylic acid?
The IUPAC name of 4-acetyl-5-methoxycyclohexene-1-carboxylic acid (CID 163901559) is 4-acetyl-5-methoxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-5-methoxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4-acetyl-5-methoxycyclohexene-1-carboxylic acid is COC1CC(C(=O)O)=CCC1C(C)=O.
What is the InChIKey of 4-acetyl-5-methoxycyclohexene-1-carboxylic acid?
The InChIKey is QKHHLHFFWLBJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)8-4-3-7(10(12)13)5-9(8)14-2/h3,8-9H,4-5H2,1-2H3,(H,12,13).
What are the key properties of 4-acetyl-5-methoxycyclohexene-1-carboxylic acid?
4-acetyl-5-methoxycyclohexene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 163901559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).