2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene

C21H26 — CID 123661248

IUPAC2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene
SMILESC=Cc1cc(-c2ccc(CC)c(CCCC)c2)ccc1C
InChIInChI=1S/C21H26/c1-5-8-9-19-15-21(13-12-17(19)6-2)20-11-10-16(4)18(7-3)14-20/h7,10-15H,3,5-6,8-9H2,1-2,4H3
InChIKeyXLXHKHRTQAMABI-UHFFFAOYSA-N
MW278.44 g/mol
LogP6.21
Rot. Bonds6

About 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene

2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene (PubChem CID 123661248) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene.

Molecular Properties

Compound Name2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene
PubChem CID123661248
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene
SMILESC=Cc1cc(-c2ccc(CC)c(CCCC)c2)ccc1C
InChIInChI=1S/C21H26/c1-5-8-9-19-15-21(13-12-17(19)6-2)20-11-10-16(4)18(7-3)14-20/h7,10-15H,3,5-6,8-9H2,1-2,4H3
InChIKeyXLXHKHRTQAMABI-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene?
The IUPAC name of 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene (CID 123661248) is 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene.
What is the SMILES notation for 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene?
The canonical SMILES for 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene is C=Cc1cc(-c2ccc(CC)c(CCCC)c2)ccc1C.
What is the InChIKey of 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene?
The InChIKey is XLXHKHRTQAMABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26/c1-5-8-9-19-15-21(13-12-17(19)6-2)20-11-10-16(4)18(7-3)14-20/h7,10-15H,3,5-6,8-9H2,1-2,4H3.
What are the key properties of 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene?
2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene has a molecular weight of 278.44 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-ethenyl-4-methylphenyl)-1-ethylbenzene is sourced from PubChem (CID 123661248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).