pentadecylbenzene

C21H36 — CID 16476

IUPACpentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
InChIKeyJIRNEODMTPGRGV-UHFFFAOYSA-N
MW288.52 g/mol
LogP7.32
Rot. Bonds14

About pentadecylbenzene

pentadecylbenzene (PubChem CID 16476) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is pentadecylbenzene.

Molecular Properties

Compound Namepentadecylbenzene
PubChem CID16476
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Namepentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
InChIKeyJIRNEODMTPGRGV-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentadecylbenzene?
The IUPAC name of pentadecylbenzene (CID 16476) is pentadecylbenzene.
What is the SMILES notation for pentadecylbenzene?
The canonical SMILES for pentadecylbenzene is CCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of pentadecylbenzene?
The InChIKey is JIRNEODMTPGRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3.
What are the key properties of pentadecylbenzene?
pentadecylbenzene has a molecular weight of 288.52 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecylbenzene is sourced from PubChem (CID 16476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).