4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid

C15H24O3 — CID 28809

IUPAC4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(C)CC(=O)CC(C)C1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)
InChIKeyXPXCWUPURKUWHC-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds6

About 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid

4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid (PubChem CID 28809) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid
PubChem CID28809
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid
SMILESCC(C)CC(=O)CC(C)C1CC=C(C(=O)O)CC1
InChIInChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)
InChIKeyXPXCWUPURKUWHC-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
(3S)-3-[(1R)-4-methoxycarbonylcyclohex-3-en-1-yl]butanoic acid
CID 14216828
4-(6-methyl-4-oxohept-2-en-2-yl)cyclohexene-1-carboxylic acid
CID 71339703
1-(4-propan-2-ylcyclohexen-1-yl)ethanone
CID 153373666
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
4-hydroxycyclohexene-1-carboxylic acid
CID 45116548
(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
CID 90805896
1-amino-1-cyclopropyl-5-methylhexan-3-one
CID 116608690
4-butylcyclohexene-1-carboxylic acid
CID 14066826
4-methylcycloheptene-1-carboxylic acid
CID 174263843
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
4-hexylcyclohexene-1-carboxylic acid
CID 3093761

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid (CID 28809) is 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid is CC(C)CC(=O)CC(C)C1CC=C(C(=O)O)CC1.
What is the InChIKey of 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid?
The InChIKey is XPXCWUPURKUWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid?
4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 28809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).