3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid

C15H22O4 — CID 138989999

IUPAC3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O
InChIInChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18)
InChIKeySXUCLMYZAREXCX-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds5

About 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid

3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid (PubChem CID 138989999) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
PubChem CID138989999
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid
SMILESCC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O
InChIInChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18)
InChIKeySXUCLMYZAREXCX-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Periconianone B
CID 102231299
10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
CID 60208865
(3aR,7S,7aS)-7-isobutyl-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
CID 10444703
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078
(1S,2S,3R)-3-acetyl-2-[(E)-4-carboxypent-3-enyl]-2-methylcyclobutane-1-carboxylic acid
CID 155553571
Callicarpic Acid B
CID 25227580
3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid
CID 3035632
(3aS,6R,7aS)-6-Ethyl-2,3,3a,6,7,7a-hexahydro-1-oxo-1H-indene-4-carboxylic acid
CID 114969
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
2-(4-Oxo-5-pentylcyclopent-2-en-1-yl)acetic acid
CID 25190957
(1S,4S,5S)-8-methyl-9-oxo-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylic acid
CID 155548236

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The IUPAC name of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid (CID 138989999) is 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The canonical SMILES for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid is CC1=CCC(C(=O)C(C)C)(C(C)CC(=O)O)CC1=O.
What is the InChIKey of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
The InChIKey is SXUCLMYZAREXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h5,9,11H,6-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid?
3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(2-methylpropanoyl)-5-oxocyclohex-3-en-1-yl]butanoic acid is sourced from PubChem (CID 138989999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).