(2E)-4-benzylpenta-2,4-dienal

C12H12O — CID 146162292

IUPAC(2E)-4-benzylpenta-2,4-dienal
SMILESC=C(/C=C/C=O)Cc1ccccc1
InChIInChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-9H,1,10H2/b6-5+
InChIKeyUMWKQRQCWSKACQ-AATRIKPKSA-N
MW172.23 g/mol
LogP2.54
Rot. Bonds4

About (2E)-4-benzylpenta-2,4-dienal

(2E)-4-benzylpenta-2,4-dienal (PubChem CID 146162292) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is (2E)-4-benzylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E)-4-benzylpenta-2,4-dienal
PubChem CID146162292
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name(2E)-4-benzylpenta-2,4-dienal
SMILESC=C(/C=C/C=O)Cc1ccccc1
InChIInChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-9H,1,10H2/b6-5+
InChIKeyUMWKQRQCWSKACQ-AATRIKPKSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 166025092
3-benzylbuta-1,3-dien-1-one
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1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
CID 102460258
[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]benzene
CID 143856849
(2E)-4-benzyl-2-methylpenta-2,4-dienamide
CID 135192037
3-phenylprop-1-en-2-ylcarbamic acid
CID 130423849
formaldehyde;2-phenylacetic acid
CID 70638018
1,3-diphenyl(213C)propan-2-one
CID 100945080
2-methylidene-3-oxo-4-phenylbutanenitrile
CID 130029726
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
(E)-2-benzyl-3-iodoprop-2-enal
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N-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylacetamide
CID 9442349

Frequently Asked Questions

What is the IUPAC name of (2E)-4-benzylpenta-2,4-dienal?
The IUPAC name of (2E)-4-benzylpenta-2,4-dienal (CID 146162292) is (2E)-4-benzylpenta-2,4-dienal.
What is the SMILES notation for (2E)-4-benzylpenta-2,4-dienal?
The canonical SMILES for (2E)-4-benzylpenta-2,4-dienal is C=C(/C=C/C=O)Cc1ccccc1.
What is the InChIKey of (2E)-4-benzylpenta-2,4-dienal?
The InChIKey is UMWKQRQCWSKACQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12O/c1-11(6-5-9-13)10-12-7-3-2-4-8-12/h2-9H,1,10H2/b6-5+.
What are the key properties of (2E)-4-benzylpenta-2,4-dienal?
(2E)-4-benzylpenta-2,4-dienal has a molecular weight of 172.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-benzylpenta-2,4-dienal is sourced from PubChem (CID 146162292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).