1-[(1E)-buta-1,3-dienyl]-2-propylbenzene

C13H16 — CID 173472547

IUPAC1-[(1E)-buta-1,3-dienyl]-2-propylbenzene
SMILESC=C/C=C/c1ccccc1CCC
InChIInChI=1S/C13H16/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h3,5-7,9-11H,1,4,8H2,2H3/b9-5+
InChIKeyVDOOGWLJDGMHBM-WEVVVXLNSA-N
MW172.27 g/mol
LogP3.84
Rot. Bonds4

About 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene

1-[(1E)-buta-1,3-dienyl]-2-propylbenzene (PubChem CID 173472547) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]-2-propylbenzene
PubChem CID173472547
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-[(1E)-buta-1,3-dienyl]-2-propylbenzene
SMILESC=C/C=C/c1ccccc1CCC
InChIInChI=1S/C13H16/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h3,5-7,9-11H,1,4,8H2,2H3/b9-5+
InChIKeyVDOOGWLJDGMHBM-WEVVVXLNSA-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

5-(2-propylphenyl)penta-2,4-dienal
CID 175798956
ethane;1-prop-1-enyl-10-propylcyclodeca-1,3,5,7,9-pentaene
CID 143566637
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
1-prop-2-enyl-2-propylbenzene
CID 12585186
1-[(3Z)-hexa-1,3,5-trien-2-yl]-2-propylbenzene
CID 145354359
1-ethenyl-2-pentylbenzene
CID 22171756
1-ethyl-2-[(E)-2-(2-ethylphenyl)ethenyl]benzene
CID 173096037
2-tert-butylperoxy-2-methylpropane;1,2-dipropylbenzene
CID 162101368
2-[(1E)-buta-1,3-dienyl]aniline
CID 12715427
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
CID 173472577
1-but-3-enyl-2-[(E)-2-[4-[4-[(E)-2-(2-but-3-enylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 173376876

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene (CID 173472547) is 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene is C=C/C=C/c1ccccc1CCC.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene?
The InChIKey is VDOOGWLJDGMHBM-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H16/c1-3-5-9-13-11-7-6-10-12(13)8-4-2/h3,5-7,9-11H,1,4,8H2,2H3/b9-5+.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]-2-propylbenzene?
1-[(1E)-buta-1,3-dienyl]-2-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-[(1E)-buta-1,3-dienyl]-2-propylbenzene is sourced from PubChem (CID 173472547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).