2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid

C12H18O3 — CID 90686002

IUPAC2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid
SMILESC=CCC1(CC(=O)C(=O)O)CCCCC1
InChIInChI=1S/C12H18O3/c1-2-6-12(7-4-3-5-8-12)9-10(13)11(14)15/h2H,1,3-9H2,(H,14,15)
InChIKeyDQMBGAJPWLUQTD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.56
Rot. Bonds5

About 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid

2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid (PubChem CID 90686002) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid
PubChem CID90686002
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid
SMILESC=CCC1(CC(=O)C(=O)O)CCCCC1
InChIInChI=1S/C12H18O3/c1-2-6-12(7-4-3-5-8-12)9-10(13)11(14)15/h2H,1,3-9H2,(H,14,15)
InChIKeyDQMBGAJPWLUQTD-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid?
The IUPAC name of 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid (CID 90686002) is 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid is C=CCC1(CC(=O)C(=O)O)CCCCC1.
What is the InChIKey of 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid?
The InChIKey is DQMBGAJPWLUQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-6-12(7-4-3-5-8-12)9-10(13)11(14)15/h2H,1,3-9H2,(H,14,15).
What are the key properties of 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid?
2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1-prop-2-enylcyclohexyl)propanoic acid is sourced from PubChem (CID 90686002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).