(4-pentylphenyl) 4-pentylbenzoate

C23H30O2 — CID 3018495

IUPAC(4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyVWDNHTVWLXZZEK-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.37
Rot. Bonds10

About (4-pentylphenyl) 4-pentylbenzoate

(4-pentylphenyl) 4-pentylbenzoate (PubChem CID 3018495) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (4-pentylphenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-pentylbenzoate
PubChem CID3018495
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(4-pentylphenyl) 4-pentylbenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyVWDNHTVWLXZZEK-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.37
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-pentylbenzoate?
The IUPAC name of (4-pentylphenyl) 4-pentylbenzoate (CID 3018495) is (4-pentylphenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-pentylbenzoate?
The canonical SMILES for (4-pentylphenyl) 4-pentylbenzoate is CCCCCc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-pentylbenzoate?
The InChIKey is VWDNHTVWLXZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-pentylbenzoate?
(4-pentylphenyl) 4-pentylbenzoate has a molecular weight of 338.49 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-pentylbenzoate is sourced from PubChem (CID 3018495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).