dimethyl 3-phenylpentanedioate

C13H16O4 — CID 4173488

IUPACdimethyl 3-phenylpentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O4/c1-16-12(14)8-11(9-13(15)17-2)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyZJXYACWWRPIGEQ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds5

About dimethyl 3-phenylpentanedioate

dimethyl 3-phenylpentanedioate (PubChem CID 4173488) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl 3-phenylpentanedioate.

Molecular Properties

Compound Namedimethyl 3-phenylpentanedioate
PubChem CID4173488
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl 3-phenylpentanedioate
SMILESCOC(=O)CC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C13H16O4/c1-16-12(14)8-11(9-13(15)17-2)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyZJXYACWWRPIGEQ-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 3-phenylpentanedioate 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 dimethyl 3-phenylpentanedioate?
The IUPAC name of dimethyl 3-phenylpentanedioate (CID 4173488) is dimethyl 3-phenylpentanedioate.
What is the SMILES notation for dimethyl 3-phenylpentanedioate?
The canonical SMILES for dimethyl 3-phenylpentanedioate is COC(=O)CC(CC(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 3-phenylpentanedioate?
The InChIKey is ZJXYACWWRPIGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-12(14)8-11(9-13(15)17-2)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of dimethyl 3-phenylpentanedioate?
dimethyl 3-phenylpentanedioate has a molecular weight of 236.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-phenylpentanedioate is sourced from PubChem (CID 4173488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).