hentriacontan-13-ylbenzene

C37H68 — CID 91306613

IUPAChentriacontan-13-ylbenzene
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C37H68/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-33-36(37-34-30-27-31-35-37)32-28-25-23-21-14-12-10-8-6-4-2/h27,30-31,34-36H,3-26,28-29,32-33H2,1-2H3
InChIKeyAIIHASGKOCGWMW-UHFFFAOYSA-N
MW512.95 g/mol
LogP13.73
Rot. Bonds29

About hentriacontan-13-ylbenzene

hentriacontan-13-ylbenzene (PubChem CID 91306613) has the molecular formula C37H68 and a molecular weight of 512.95 g/mol. Its IUPAC name is hentriacontan-13-ylbenzene.

Molecular Properties

Compound Namehentriacontan-13-ylbenzene
PubChem CID91306613
Molecular FormulaC37H68
Molecular Weight512.95 g/mol
Exact Mass512.53
IUPAC Namehentriacontan-13-ylbenzene
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C37H68/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-33-36(37-34-30-27-31-35-37)32-28-25-23-21-14-12-10-8-6-4-2/h27,30-31,34-36H,3-26,28-29,32-33H2,1-2H3
InChIKeyAIIHASGKOCGWMW-UHFFFAOYSA-N
XLogP13.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 513.73
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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Related Compounds

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1-phenyltridecan-2-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of hentriacontan-13-ylbenzene?
The IUPAC name of hentriacontan-13-ylbenzene (CID 91306613) is hentriacontan-13-ylbenzene.
What is the SMILES notation for hentriacontan-13-ylbenzene?
The canonical SMILES for hentriacontan-13-ylbenzene is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of hentriacontan-13-ylbenzene?
The InChIKey is AIIHASGKOCGWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-29-33-36(37-34-30-27-31-35-37)32-28-25-23-21-14-12-10-8-6-4-2/h27,30-31,34-36H,3-26,28-29,32-33H2,1-2H3.
What are the key properties of hentriacontan-13-ylbenzene?
hentriacontan-13-ylbenzene has a molecular weight of 512.95 g/mol, XLogP of 13.73, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hentriacontan-13-ylbenzene is sourced from PubChem (CID 91306613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).