(4-pentylphenyl) 4-heptylbenzoate

C25H34O2 — CID 3018843

IUPAC(4-pentylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C25H34O2/c1-3-5-7-8-10-12-21-13-17-23(18-14-21)25(26)27-24-19-15-22(16-20-24)11-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyANBMVPQBRCOMBX-UHFFFAOYSA-N
MW366.55 g/mol
LogP7.15
Rot. Bonds12

About (4-pentylphenyl) 4-heptylbenzoate

(4-pentylphenyl) 4-heptylbenzoate (PubChem CID 3018843) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (4-pentylphenyl) 4-heptylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-heptylbenzoate
PubChem CID3018843
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(4-pentylphenyl) 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C25H34O2/c1-3-5-7-8-10-12-21-13-17-23(18-14-21)25(26)27-24-19-15-22(16-20-24)11-9-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyANBMVPQBRCOMBX-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-heptylbenzoate?
The IUPAC name of (4-pentylphenyl) 4-heptylbenzoate (CID 3018843) is (4-pentylphenyl) 4-heptylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-heptylbenzoate?
The canonical SMILES for (4-pentylphenyl) 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-heptylbenzoate?
The InChIKey is ANBMVPQBRCOMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O2/c1-3-5-7-8-10-12-21-13-17-23(18-14-21)25(26)27-24-19-15-22(16-20-24)11-9-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-heptylbenzoate?
(4-pentylphenyl) 4-heptylbenzoate has a molecular weight of 366.55 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-heptylbenzoate is sourced from PubChem (CID 3018843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).