1-butyl-3-methylbenzene

C11H16 — CID 15327

IUPAC1-butyl-3-methylbenzene
SMILESCCCCc1cccc(C)c1
InChIInChI=1S/C11H16/c1-3-4-7-11-8-5-6-10(2)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOAPCPUDMDJIBOQ-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.34
Rot. Bonds3

About 1-butyl-3-methylbenzene

1-butyl-3-methylbenzene (PubChem CID 15327) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 1-butyl-3-methylbenzene.

Molecular Properties

Compound Name1-butyl-3-methylbenzene
PubChem CID15327
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name1-butyl-3-methylbenzene
SMILESCCCCc1cccc(C)c1
InChIInChI=1S/C11H16/c1-3-4-7-11-8-5-6-10(2)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOAPCPUDMDJIBOQ-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylbenzene?
The IUPAC name of 1-butyl-3-methylbenzene (CID 15327) is 1-butyl-3-methylbenzene.
What is the SMILES notation for 1-butyl-3-methylbenzene?
The canonical SMILES for 1-butyl-3-methylbenzene is CCCCc1cccc(C)c1.
What is the InChIKey of 1-butyl-3-methylbenzene?
The InChIKey is OAPCPUDMDJIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-3-4-7-11-8-5-6-10(2)9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-3-methylbenzene?
1-butyl-3-methylbenzene has a molecular weight of 148.25 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylbenzene is sourced from PubChem (CID 15327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).