3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate

C9H11O4- — CID 57339312

IUPAC3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)CC1C=CC(O)CC1
InChIInChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1
InChIKeyABMPOYCAXJZJJB-UHFFFAOYSA-M
MW183.18 g/mol
LogP-0.98
Rot. Bonds3

About 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate

3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate (PubChem CID 57339312) has the molecular formula C9H11O4- and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate.

Molecular Properties

Compound Name3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate
PubChem CID57339312
Molecular FormulaC9H11O4-
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate
SMILESO=C([O-])C(=O)CC1C=CC(O)CC1
InChIInChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1
InChIKeyABMPOYCAXJZJJB-UHFFFAOYSA-M
XLogP-0.98
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate 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 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate?
The IUPAC name of 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate (CID 57339312) is 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate.
What is the SMILES notation for 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate?
The canonical SMILES for 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate is O=C([O-])C(=O)CC1C=CC(O)CC1.
What is the InChIKey of 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate?
The InChIKey is ABMPOYCAXJZJJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1.
What are the key properties of 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate?
3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate has a molecular weight of 183.18 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxycyclohex-2-en-1-yl)-2-oxopropanoate is sourced from PubChem (CID 57339312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).