2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene

C13H14 — CID 145265911

IUPAC2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene
SMILESC=CC(=C)c1c(C)cccc1C=C
InChIInChI=1S/C13H14/c1-5-10(3)13-11(4)8-7-9-12(13)6-2/h5-9H,1-3H2,4H3
InChIKeyJWYPIUJKKPBTIX-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.84
Rot. Bonds3

About 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene

2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene (PubChem CID 145265911) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene
PubChem CID145265911
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene
SMILESC=CC(=C)c1c(C)cccc1C=C
InChIInChI=1S/C13H14/c1-5-10(3)13-11(4)8-7-9-12(13)6-2/h5-9H,1-3H2,4H3
InChIKeyJWYPIUJKKPBTIX-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene?
The IUPAC name of 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene (CID 145265911) is 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene?
The canonical SMILES for 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene is C=CC(=C)c1c(C)cccc1C=C.
What is the InChIKey of 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene?
The InChIKey is JWYPIUJKKPBTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-5-10(3)13-11(4)8-7-9-12(13)6-2/h5-9H,1-3H2,4H3.
What are the key properties of 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene?
2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene is sourced from PubChem (CID 145265911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).