3-ethylpenta-1,3,4-trien-2-ylbenzene

C13H14 — CID 142698544

IUPAC3-ethylpenta-1,3,4-trien-2-ylbenzene
SMILESC=C=C(CC)C(=C)c1ccccc1
InChIInChI=1S/C13H14/c1-4-12(5-2)11(3)13-9-7-6-8-10-13/h6-10H,1,3,5H2,2H3
InChIKeyQDKMOCMSTMNLHC-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.82
Rot. Bonds3

About 3-ethylpenta-1,3,4-trien-2-ylbenzene

3-ethylpenta-1,3,4-trien-2-ylbenzene (PubChem CID 142698544) has the molecular formula C13H14 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethylpenta-1,3,4-trien-2-ylbenzene.

Molecular Properties

Compound Name3-ethylpenta-1,3,4-trien-2-ylbenzene
PubChem CID142698544
Molecular FormulaC13H14
Molecular Weight170.25 g/mol
Exact Mass170.11
IUPAC Name3-ethylpenta-1,3,4-trien-2-ylbenzene
SMILESC=C=C(CC)C(=C)c1ccccc1
InChIInChI=1S/C13H14/c1-4-12(5-2)11(3)13-9-7-6-8-10-13/h6-10H,1,3,5H2,2H3
InChIKeyQDKMOCMSTMNLHC-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-phenylpropa-1,2-dienyl propanoate
CID 174457203
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
1-ethyl-2-(3-phenylbuta-1,3-dien-2-yl)benzene
CID 22151876
ethane;2-phenylprop-2-enoic acid
CID 142472843
methane;propane;prop-1-en-2-ylbenzene
CID 145329923
(3E)-2-phenylpenta-1,3-dien-3-ol
CID 126638860
ethane-1,2-diol;prop-1-en-2-ylbenzene
CID 68647860
2-methylidene-1-phenylbutan-1-one
CID 11788458
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
but-1-en-2-ylbenzene;prop-2-enenitrile
CID 160693211
1-ethyl-2-(2-phenylprop-2-enyl)benzene
CID 18968382
2-(1,2-diphenylprop-2-enylidene)propanedinitrile
CID 100995628

Frequently Asked Questions

What is the IUPAC name of 3-ethylpenta-1,3,4-trien-2-ylbenzene?
The IUPAC name of 3-ethylpenta-1,3,4-trien-2-ylbenzene (CID 142698544) is 3-ethylpenta-1,3,4-trien-2-ylbenzene.
What is the SMILES notation for 3-ethylpenta-1,3,4-trien-2-ylbenzene?
The canonical SMILES for 3-ethylpenta-1,3,4-trien-2-ylbenzene is C=C=C(CC)C(=C)c1ccccc1.
What is the InChIKey of 3-ethylpenta-1,3,4-trien-2-ylbenzene?
The InChIKey is QDKMOCMSTMNLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14/c1-4-12(5-2)11(3)13-9-7-6-8-10-13/h6-10H,1,3,5H2,2H3.
What are the key properties of 3-ethylpenta-1,3,4-trien-2-ylbenzene?
3-ethylpenta-1,3,4-trien-2-ylbenzene has a molecular weight of 170.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpenta-1,3,4-trien-2-ylbenzene is sourced from PubChem (CID 142698544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).