3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid

C8H10O3 — CID 13053305

IUPAC3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C8H10O3/c1-5-2-6(8(10)11)4-7(9)3-5/h3,6H,2,4H2,1H3,(H,10,11)
InChIKeyIWERUBBWTCMDFO-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.00
Rot. Bonds1

About 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid

3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 13053305) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID13053305
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(=O)CC(C(=O)O)C1
InChIInChI=1S/C8H10O3/c1-5-2-6(8(10)11)4-7(9)3-5/h3,6H,2,4H2,1H3,(H,10,11)
InChIKeyIWERUBBWTCMDFO-UHFFFAOYSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 118689658
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 20537883
3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
CID 59746098
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
3,5-dimethylcyclohept-2-en-1-one
CID 170694473
3,5-dimethylcyclohex-2-en-1-one;ethane;pentane
CID 144844935
4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid
CID 14371511
(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
CID 139074788
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-6-carboxylic acid
CID 82410139

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid (CID 13053305) is 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid is CC1=CC(=O)CC(C(=O)O)C1.
What is the InChIKey of 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is IWERUBBWTCMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-2-6(8(10)11)4-7(9)3-5/h3,6H,2,4H2,1H3,(H,10,11).
What are the key properties of 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid?
3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 154.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 13053305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).