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

C13H16 — CID 173472577

IUPAC1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
SMILESC=C/C=C/c1cccc(CCC)c1
InChIInChI=1S/C13H16/c1-3-5-8-13-10-6-9-12(11-13)7-4-2/h3,5-6,8-11H,1,4,7H2,2H3/b8-5+
InChIKeyMWIKTHSIDNRYKK-VMPITWQZSA-N
MW172.27 g/mol
LogP3.84
Rot. Bonds4

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

1-[(1E)-buta-1,3-dienyl]-3-propylbenzene (PubChem CID 173472577) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
PubChem CID173472577
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
SMILESC=C/C=C/c1cccc(CCC)c1
InChIInChI=1S/C13H16/c1-3-5-8-13-10-6-9-12(11-13)7-4-2/h3,5-6,8-11H,1,4,7H2,2H3/b8-5+
InChIKeyMWIKTHSIDNRYKK-VMPITWQZSA-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-[(Z)-prop-1-enyl]-3-propylbenzene
CID 144823919
1-ethenyl-3-(3-propylphenyl)benzene
CID 90994074
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
(E)-N-ethyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546326
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
3-[(1Z)-buta-1,3-dienyl]benzaldehyde
CID 45083985
1-methyl-3-propylbenzene;prop-2-enenitrile
CID 144542987
N-[2-(3-ethenylphenyl)ethyl]-N-propylpropan-1-amine
CID 66742904
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
1-buta-1,3-dien-2-yl-3-propylbenzene
CID 140596687
3-[2-(3,5-dipropylphenyl)ethyl]benzaldehyde;[3-[2-(3,5-dipropylphenyl)ethyl]phenyl]methanol
CID 157231949

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene (CID 173472577) is 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene is C=C/C=C/c1cccc(CCC)c1.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene?
The InChIKey is MWIKTHSIDNRYKK-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16/c1-3-5-8-13-10-6-9-12(11-13)7-4-2/h3,5-6,8-11H,1,4,7H2,2H3/b8-5+.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]-3-propylbenzene?
1-[(1E)-buta-1,3-dienyl]-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-[(1E)-buta-1,3-dienyl]-3-propylbenzene is sourced from PubChem (CID 173472577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).