1-hexyl-3-methylbenzene

C13H20 — CID 571731

IUPAC1-hexyl-3-methylbenzene
SMILESCCCCCCc1cccc(C)c1
InChIInChI=1S/C13H20/c1-3-4-5-6-9-13-10-7-8-12(2)11-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyVQKSJIPXAXUTKY-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.12
Rot. Bonds5

About 1-hexyl-3-methylbenzene

1-hexyl-3-methylbenzene (PubChem CID 571731) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-hexyl-3-methylbenzene.

Molecular Properties

Compound Name1-hexyl-3-methylbenzene
PubChem CID571731
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-hexyl-3-methylbenzene
SMILESCCCCCCc1cccc(C)c1
InChIInChI=1S/C13H20/c1-3-4-5-6-9-13-10-7-8-12(2)11-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyVQKSJIPXAXUTKY-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.12
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
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406
Butylbenzene
CID 7705

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylbenzene?
The IUPAC name of 1-hexyl-3-methylbenzene (CID 571731) is 1-hexyl-3-methylbenzene.
What is the SMILES notation for 1-hexyl-3-methylbenzene?
The canonical SMILES for 1-hexyl-3-methylbenzene is CCCCCCc1cccc(C)c1.
What is the InChIKey of 1-hexyl-3-methylbenzene?
The InChIKey is VQKSJIPXAXUTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-5-6-9-13-10-7-8-12(2)11-13/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-hexyl-3-methylbenzene?
1-hexyl-3-methylbenzene has a molecular weight of 176.30 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylbenzene is sourced from PubChem (CID 571731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).