CID 59398772

C10H12O3 — CID 59398772

IUPAC—
SMILES[CH]C(C)/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C10H12O3/c1-7(2)4-3-5-8-6-9(11)13-10(8)12/h1,3-4,7-8H,5-6H2,2H3/b4-3+
InChIKeyRZLKGGFFIRLNQZ-ONEGZZNKSA-N
MW180.20 g/mol
LogP1.37
Rot. Bonds3

About CID 59398772

CID 59398772 (PubChem CID 59398772) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol.

Molecular Properties

Compound NameCID 59398772
PubChem CID59398772
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name—
SMILES[CH]C(C)/C=C/CC1CC(=O)OC1=O
InChIInChI=1S/C10H12O3/c1-7(2)4-3-5-8-6-9(11)13-10(8)12/h1,3-4,7-8H,5-6H2,2H3/b4-3+
InChIKeyRZLKGGFFIRLNQZ-ONEGZZNKSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 59398772 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 CID 59398772?
The IUPAC name of CID 59398772 (CID 59398772) is not available.
What is the SMILES notation for CID 59398772?
The canonical SMILES for CID 59398772 is [CH]C(C)/C=C/CC1CC(=O)OC1=O.
What is the InChIKey of CID 59398772?
The InChIKey is RZLKGGFFIRLNQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)4-3-5-8-6-9(11)13-10(8)12/h1,3-4,7-8H,5-6H2,2H3/b4-3+.
What are the key properties of CID 59398772?
CID 59398772 has a molecular weight of 180.20 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59398772 is sourced from PubChem (CID 59398772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).