4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid

C9H12O3 — CID 59477065

IUPAC4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(=O)C1C
InChIInChI=1S/C9H12O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyLLJSTBCWRGMDGB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.24
Rot. Bonds1

About 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid

4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid (PubChem CID 59477065) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
PubChem CID59477065
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(=O)C1C
InChIInChI=1S/C9H12O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyLLJSTBCWRGMDGB-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11095025
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 126711810
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749
3-bromo-4,5-dimethylcyclohex-2-en-1-one
CID 86189490
3-methylcyclopentene-1-carboxylic acid
CID 12779737
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid (CID 59477065) is 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid is CC1CC(C(=O)O)=CC(=O)C1C.
What is the InChIKey of 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is LLJSTBCWRGMDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-7(9(11)12)4-8(10)6(5)2/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid?
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 59477065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).