hexylbenzene

C12H18 — CID 14109

IUPAChexylbenzene
SMILESCCCCCCc1ccccc1
InChIInChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKeyLTEQMZWBSYACLV-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.81
Rot. Bonds5

About hexylbenzene

hexylbenzene (PubChem CID 14109) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is hexylbenzene.

Molecular Properties

Compound Namehexylbenzene
PubChem CID14109
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Namehexylbenzene
SMILESCCCCCCc1ccccc1
InChIInChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKeyLTEQMZWBSYACLV-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.81
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

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
Indene
CID 7219
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406

Frequently Asked Questions

What is the IUPAC name of hexylbenzene?
The IUPAC name of hexylbenzene (CID 14109) is hexylbenzene.
What is the SMILES notation for hexylbenzene?
The canonical SMILES for hexylbenzene is CCCCCCc1ccccc1.
What is the InChIKey of hexylbenzene?
The InChIKey is LTEQMZWBSYACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3.
What are the key properties of hexylbenzene?
hexylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexylbenzene is sourced from PubChem (CID 14109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).