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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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).