3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid

C12H18O4 — CID 70365195

IUPAC3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid
SMILESC=CCC1CCC(OC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14/h2,9-10H,1,3-8H2,(H,13,14)
InChIKeyAHDOCFXIKQECDH-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds5

About 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid

3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid (PubChem CID 70365195) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid
PubChem CID70365195
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid
SMILESC=CCC1CCC(OC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H18O4/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14/h2,9-10H,1,3-8H2,(H,13,14)
InChIKeyAHDOCFXIKQECDH-UHFFFAOYSA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid?
The IUPAC name of 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid (CID 70365195) is 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid.
What is the SMILES notation for 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid?
The canonical SMILES for 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid is C=CCC1CCC(OC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid?
The InChIKey is AHDOCFXIKQECDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-9-4-6-10(7-5-9)16-12(15)8-11(13)14/h2,9-10H,1,3-8H2,(H,13,14).
What are the key properties of 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid?
3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-prop-2-enylcyclohexyl)oxypropanoic acid is sourced from PubChem (CID 70365195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).