2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid

C13H18O5 — CID 22901755

IUPAC2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)CCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C13H18O5/c1-2-9(14)7-8-18-13(17)11-6-4-3-5-10(11)12(15)16/h2,10-11H,1,3-8H2,(H,15,16)
InChIKeyXCJLTJGWEDHJGJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.57
Rot. Bonds6

About 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid

2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 22901755) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID22901755
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESC=CC(=O)CCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C13H18O5/c1-2-9(14)7-8-18-13(17)11-6-4-3-5-10(11)12(15)16/h2,10-11H,1,3-8H2,(H,15,16)
InChIKeyXCJLTJGWEDHJGJ-UHFFFAOYSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid (CID 22901755) is 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid is C=CC(=O)CCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is XCJLTJGWEDHJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-9(14)7-8-18-13(17)11-6-4-3-5-10(11)12(15)16/h2,10-11H,1,3-8H2,(H,15,16).
What are the key properties of 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid?
2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopent-4-enoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22901755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).