1-buta-1,3-dien-2-yl-3-propylbenzene

C13H16 — CID 140596687

IUPAC1-buta-1,3-dien-2-yl-3-propylbenzene
SMILESC=CC(=C)c1cccc(CCC)c1
InChIInChI=1S/C13H16/c1-4-7-12-8-6-9-13(10-12)11(3)5-2/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWNWNBSCTIOFZIZ-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.84
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-3-propylbenzene

1-buta-1,3-dien-2-yl-3-propylbenzene (PubChem CID 140596687) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-3-propylbenzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-3-propylbenzene
PubChem CID140596687
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-buta-1,3-dien-2-yl-3-propylbenzene
SMILESC=CC(=C)c1cccc(CCC)c1
InChIInChI=1S/C13H16/c1-4-7-12-8-6-9-13(10-12)11(3)5-2/h5-6,8-10H,2-4,7H2,1H3
InChIKeyWNWNBSCTIOFZIZ-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
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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Related Compounds

1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
(3E)-N-ethenyl-4-(3-propylphenyl)penta-1,3-dien-2-amine
CID 144542813
methyl 3-propylbenzoate
CID 12861009
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
[3-(dimethylamino)phenyl]-(3-propylphenyl)methanone
CID 105133978
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
3-prop-1-en-2-yl-4-[(E)-2-(3-propylphenyl)prop-1-enyl]aniline
CID 138613131
N-[(3-propylbenzoyl)amino]formamide
CID 143851334
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
1-(3-propylphenyl)heptan-1-one
CID 115812204
2-hydroxy-1-(3-propylphenyl)pentan-1-one
CID 103453885
1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
CID 173472577

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-3-propylbenzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-3-propylbenzene (CID 140596687) is 1-buta-1,3-dien-2-yl-3-propylbenzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-3-propylbenzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-3-propylbenzene is C=CC(=C)c1cccc(CCC)c1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-3-propylbenzene?
The InChIKey is WNWNBSCTIOFZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-4-7-12-8-6-9-13(10-12)11(3)5-2/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of 1-buta-1,3-dien-2-yl-3-propylbenzene?
1-buta-1,3-dien-2-yl-3-propylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-3-propylbenzene is sourced from PubChem (CID 140596687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).