4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate

C25H40O4 — CID 91703840

IUPAC4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-19-25(27)29-21-23-16-14-22(2)15-17-23/h14-17H,3-13,18-21H2,1-2H3
InChIKeyIAHHZUNJFRUFQG-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.67
Rot. Bonds17

About 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate

4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate (PubChem CID 91703840) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate.

Molecular Properties

Compound Name4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate
PubChem CID91703840
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-19-25(27)29-21-23-16-14-22(2)15-17-23/h14-17H,3-13,18-21H2,1-2H3
InChIKeyIAHHZUNJFRUFQG-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate 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 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate?
The IUPAC name of 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate (CID 91703840) is 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate.
What is the SMILES notation for 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate?
The canonical SMILES for 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate is CCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate?
The InChIKey is IAHHZUNJFRUFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-28-24(26)18-19-25(27)29-21-23-16-14-22(2)15-17-23/h14-17H,3-13,18-21H2,1-2H3.
What are the key properties of 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate?
4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate has a molecular weight of 404.59 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methylphenyl)methyl] 1-O-tridecyl butanedioate is sourced from PubChem (CID 91703840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).