CID 58455547

C13H18O4 — CID 58455547

IUPAC—
SMILES[CH]/C=C/CC1=C(C)C(O)C(OC)=C(OC)C1O
InChIInChI=1S/C13H18O4/c1-5-6-7-9-8(2)10(14)12(16-3)13(17-4)11(9)15/h1,5-6,10-11,14-15H,7H2,2-4H3/b6-5+
InChIKeyYPMWRDCJUUYRPM-AATRIKPKSA-N
MW238.28 g/mol
LogP1.20
Rot. Bonds4

About CID 58455547

CID 58455547 (PubChem CID 58455547) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol.

Molecular Properties

Compound NameCID 58455547
PubChem CID58455547
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name—
SMILES[CH]/C=C/CC1=C(C)C(O)C(OC)=C(OC)C1O
InChIInChI=1S/C13H18O4/c1-5-6-7-9-8(2)10(14)12(16-3)13(17-4)11(9)15/h1,5-6,10-11,14-15H,7H2,2-4H3/b6-5+
InChIKeyYPMWRDCJUUYRPM-AATRIKPKSA-N
XLogP1.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 58455547 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 58455547?
The IUPAC name of CID 58455547 (CID 58455547) is not available.
What is the SMILES notation for CID 58455547?
The canonical SMILES for CID 58455547 is [CH]/C=C/CC1=C(C)C(O)C(OC)=C(OC)C1O.
What is the InChIKey of CID 58455547?
The InChIKey is YPMWRDCJUUYRPM-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-6-7-9-8(2)10(14)12(16-3)13(17-4)11(9)15/h1,5-6,10-11,14-15H,7H2,2-4H3/b6-5+.
What are the key properties of CID 58455547?
CID 58455547 has a molecular weight of 238.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58455547 is sourced from PubChem (CID 58455547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).