(4-pentylphenyl) 4-octoxybenzoate

C26H36O3 — CID 3016539

IUPAC(4-pentylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyBDTRDPSFINNZRW-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.38
Rot. Bonds14

About (4-pentylphenyl) 4-octoxybenzoate

(4-pentylphenyl) 4-octoxybenzoate (PubChem CID 3016539) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (4-pentylphenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 4-octoxybenzoate
PubChem CID3016539
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(4-pentylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKeyBDTRDPSFINNZRW-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 4-octoxybenzoate?
The IUPAC name of (4-pentylphenyl) 4-octoxybenzoate (CID 3016539) is (4-pentylphenyl) 4-octoxybenzoate.
What is the SMILES notation for (4-pentylphenyl) 4-octoxybenzoate?
The canonical SMILES for (4-pentylphenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-pentylphenyl) 4-octoxybenzoate?
The InChIKey is BDTRDPSFINNZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3.
What are the key properties of (4-pentylphenyl) 4-octoxybenzoate?
(4-pentylphenyl) 4-octoxybenzoate has a molecular weight of 396.57 g/mol, XLogP of 7.38, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 4-octoxybenzoate is sourced from PubChem (CID 3016539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).