phenyl 4-octadecylbenzoate

C31H46O2 — CID 23321542

IUPACphenyl 4-octadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-24-26-29(27-25-28)31(32)33-30-22-19-17-20-23-30/h17,19-20,22-27H,2-16,18,21H2,1H3
InChIKeyOQPNRYJRILWUMF-UHFFFAOYSA-N
MW450.71 g/mol
LogP9.71
Rot. Bonds19

About phenyl 4-octadecylbenzoate

phenyl 4-octadecylbenzoate (PubChem CID 23321542) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is phenyl 4-octadecylbenzoate.

Molecular Properties

Compound Namephenyl 4-octadecylbenzoate
PubChem CID23321542
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Namephenyl 4-octadecylbenzoate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccccc2)cc1
InChIInChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-24-26-29(27-25-28)31(32)33-30-22-19-17-20-23-30/h17,19-20,22-27H,2-16,18,21H2,1H3
InChIKeyOQPNRYJRILWUMF-UHFFFAOYSA-N
XLogP9.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.71
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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Related Compounds

4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
heptylbenzene;oxocobalt;phenyl benzoate
CID 88980212
(4-methylphenyl) 4-pentylbenzoate
CID 22089472

Frequently Asked Questions

What is the IUPAC name of phenyl 4-octadecylbenzoate?
The IUPAC name of phenyl 4-octadecylbenzoate (CID 23321542) is phenyl 4-octadecylbenzoate.
What is the SMILES notation for phenyl 4-octadecylbenzoate?
The canonical SMILES for phenyl 4-octadecylbenzoate is CCCCCCCCCCCCCCCCCCc1ccc(C(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-octadecylbenzoate?
The InChIKey is OQPNRYJRILWUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-24-26-29(27-25-28)31(32)33-30-22-19-17-20-23-30/h17,19-20,22-27H,2-16,18,21H2,1H3.
What are the key properties of phenyl 4-octadecylbenzoate?
phenyl 4-octadecylbenzoate has a molecular weight of 450.71 g/mol, XLogP of 9.71, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-octadecylbenzoate is sourced from PubChem (CID 23321542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).