3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid

C11H16O3 — CID 10241781

IUPAC3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid
SMILESCC1(C)CC(=O)C=C(CCC(=O)O)C1
InChIInChI=1S/C11H16O3/c1-11(2)6-8(3-4-10(13)14)5-9(12)7-11/h5H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyQDFAFJJGEHCDLY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.17
Rot. Bonds3

About 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid

3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid (PubChem CID 10241781) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid
PubChem CID10241781
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid
SMILESCC1(C)CC(=O)C=C(CCC(=O)O)C1
InChIInChI=1S/C11H16O3/c1-11(2)6-8(3-4-10(13)14)5-9(12)7-11/h5H,3-4,6-7H2,1-2H3,(H,13,14)
InChIKeyQDFAFJJGEHCDLY-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
6-Oxocativic acid
CID 23843920
Tessaric Acid
CID 14527134
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889
Diterpene deriv 329
CID 340129
2-[(1S,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 26121421
Hydropiperone
CID 9997632
Pterodonoic acid
CID 11054003
ficulinic acid A
CID 6438484
ficulinic acid B
CID 6438485
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
3-Methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoic Acid
CID 14415078

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid (CID 10241781) is 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid is CC1(C)CC(=O)C=C(CCC(=O)O)C1.
What is the InChIKey of 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid?
The InChIKey is QDFAFJJGEHCDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2)6-8(3-4-10(13)14)5-9(12)7-11/h5H,3-4,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid?
3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 10241781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).