(4-heptylphenyl) 4-hexanoylbenzoate

C26H34O3 — CID 86135918

IUPAC(4-heptylphenyl) 4-hexanoylbenzoate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)CCCCC)cc2)cc1
InChIInChI=1S/C26H34O3/c1-3-5-7-8-10-11-21-13-19-24(20-14-21)29-26(28)23-17-15-22(16-18-23)25(27)12-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyUPFUIQGEVQOQOE-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.18
Rot. Bonds13

About (4-heptylphenyl) 4-hexanoylbenzoate

(4-heptylphenyl) 4-hexanoylbenzoate (PubChem CID 86135918) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (4-heptylphenyl) 4-hexanoylbenzoate.

Molecular Properties

Compound Name(4-heptylphenyl) 4-hexanoylbenzoate
PubChem CID86135918
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(4-heptylphenyl) 4-hexanoylbenzoate
SMILESCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)CCCCC)cc2)cc1
InChIInChI=1S/C26H34O3/c1-3-5-7-8-10-11-21-13-19-24(20-14-21)29-26(28)23-17-15-22(16-18-23)25(27)12-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyUPFUIQGEVQOQOE-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-heptylphenyl) 4-hexanoylbenzoate 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-heptylphenyl) 4-hexanoylbenzoate?
The IUPAC name of (4-heptylphenyl) 4-hexanoylbenzoate (CID 86135918) is (4-heptylphenyl) 4-hexanoylbenzoate.
What is the SMILES notation for (4-heptylphenyl) 4-hexanoylbenzoate?
The canonical SMILES for (4-heptylphenyl) 4-hexanoylbenzoate is CCCCCCCc1ccc(OC(=O)c2ccc(C(=O)CCCCC)cc2)cc1.
What is the InChIKey of (4-heptylphenyl) 4-hexanoylbenzoate?
The InChIKey is UPFUIQGEVQOQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-3-5-7-8-10-11-21-13-19-24(20-14-21)29-26(28)23-17-15-22(16-18-23)25(27)12-9-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of (4-heptylphenyl) 4-hexanoylbenzoate?
(4-heptylphenyl) 4-hexanoylbenzoate has a molecular weight of 394.56 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl) 4-hexanoylbenzoate is sourced from PubChem (CID 86135918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).