1-butyl-3,5-dimethylbenzene

C12H18 — CID 528693

IUPAC1-butyl-3,5-dimethylbenzene
SMILESCCCCc1cc(C)cc(C)c1
InChIInChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3
InChIKeyGINMJHHVPMUMGK-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.65
Rot. Bonds3

About 1-butyl-3,5-dimethylbenzene

1-butyl-3,5-dimethylbenzene (PubChem CID 528693) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-butyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-butyl-3,5-dimethylbenzene
PubChem CID528693
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1-butyl-3,5-dimethylbenzene
SMILESCCCCc1cc(C)cc(C)c1
InChIInChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3
InChIKeyGINMJHHVPMUMGK-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-dimethylbenzene?
The IUPAC name of 1-butyl-3,5-dimethylbenzene (CID 528693) is 1-butyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-butyl-3,5-dimethylbenzene?
The canonical SMILES for 1-butyl-3,5-dimethylbenzene is CCCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-butyl-3,5-dimethylbenzene?
The InChIKey is GINMJHHVPMUMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3,5-dimethylbenzene?
1-butyl-3,5-dimethylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-dimethylbenzene is sourced from PubChem (CID 528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).