1-butyl-3-ethylbenzene

C12H18 — CID 528689

IUPAC1-butyl-3-ethylbenzene
SMILESCCCCc1cccc(CC)c1
InChIInChI=1S/C12H18/c1-3-5-7-12-9-6-8-11(4-2)10-12/h6,8-10H,3-5,7H2,1-2H3
InChIKeyIBQJOCAGNFEEKY-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.59
Rot. Bonds4

About 1-butyl-3-ethylbenzene

1-butyl-3-ethylbenzene (PubChem CID 528689) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-butyl-3-ethylbenzene.

Molecular Properties

Compound Name1-butyl-3-ethylbenzene
PubChem CID528689
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1-butyl-3-ethylbenzene
SMILESCCCCc1cccc(CC)c1
InChIInChI=1S/C12H18/c1-3-5-7-12-9-6-8-11(4-2)10-12/h6,8-10H,3-5,7H2,1-2H3
InChIKeyIBQJOCAGNFEEKY-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylbenzene?
The IUPAC name of 1-butyl-3-ethylbenzene (CID 528689) is 1-butyl-3-ethylbenzene.
What is the SMILES notation for 1-butyl-3-ethylbenzene?
The canonical SMILES for 1-butyl-3-ethylbenzene is CCCCc1cccc(CC)c1.
What is the InChIKey of 1-butyl-3-ethylbenzene?
The InChIKey is IBQJOCAGNFEEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-5-7-12-9-6-8-11(4-2)10-12/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 1-butyl-3-ethylbenzene?
1-butyl-3-ethylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylbenzene is sourced from PubChem (CID 528689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).