4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene

C13H16 — CID 145113749

IUPAC4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene
SMILESC=Cc1ccc(C/C=C/C)cc1C
InChIInChI=1S/C13H16/c1-4-6-7-12-8-9-13(5-2)11(3)10-12/h4-6,8-10H,2,7H2,1,3H3/b6-4+
InChIKeyZOCJHAPEKOXVTL-GQCTYLIASA-N
MW172.27 g/mol
LogP3.76
Rot. Bonds3

About 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene

4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene (PubChem CID 145113749) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene
PubChem CID145113749
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene
SMILESC=Cc1ccc(C/C=C/C)cc1C
InChIInChI=1S/C13H16/c1-4-6-7-12-8-9-13(5-2)11(3)10-12/h4-6,8-10H,2,7H2,1,3H3/b6-4+
InChIKeyZOCJHAPEKOXVTL-GQCTYLIASA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene?
The IUPAC name of 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene (CID 145113749) is 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene.
What is the SMILES notation for 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene?
The canonical SMILES for 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene is C=Cc1ccc(C/C=C/C)cc1C.
What is the InChIKey of 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene?
The InChIKey is ZOCJHAPEKOXVTL-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16/c1-4-6-7-12-8-9-13(5-2)11(3)10-12/h4-6,8-10H,2,7H2,1,3H3/b6-4+.
What are the key properties of 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene?
4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-1-ethenyl-2-methylbenzene is sourced from PubChem (CID 145113749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).