(2E)-5-methyl-7-phenylhepta-2,4-dienal

C14H16O — CID 158943727

IUPAC(2E)-5-methyl-7-phenylhepta-2,4-dienal
SMILESCC(=C/C=C/C=O)CCc1ccccc1
InChIInChI=1S/C14H16O/c1-13(7-5-6-12-15)10-11-14-8-3-2-4-9-14/h2-9,12H,10-11H2,1H3/b6-5+,13-7?
InChIKeyPOQWMTBBBBJTRZ-HNIQKQMJSA-N
MW200.28 g/mol
LogP3.32
Rot. Bonds5

About (2E)-5-methyl-7-phenylhepta-2,4-dienal

(2E)-5-methyl-7-phenylhepta-2,4-dienal (PubChem CID 158943727) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (2E)-5-methyl-7-phenylhepta-2,4-dienal.

Molecular Properties

Compound Name(2E)-5-methyl-7-phenylhepta-2,4-dienal
PubChem CID158943727
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(2E)-5-methyl-7-phenylhepta-2,4-dienal
SMILESCC(=C/C=C/C=O)CCc1ccccc1
InChIInChI=1S/C14H16O/c1-13(7-5-6-12-15)10-11-14-8-3-2-4-9-14/h2-9,12H,10-11H2,1H3/b6-5+,13-7?
InChIKeyPOQWMTBBBBJTRZ-HNIQKQMJSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.32
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 174887955
4-phenylbutan-2-one;prop-1-ene
CID 166128425
(3R)-2,5-dimethyl-7-phenylhept-4-en-3-ol
CID 71428200
N-[(E)-3-methyl-5-phenylpent-2-enyl]benzamide
CID 177309069
[(Z)-3-methyl-5-phenylpent-2-enyl]-diphenylphosphane
CID 101261387
N'-methyl-N-(4-phenylbutan-2-ylidene)methanimidamide
CID 89164600
phenol;4-phenylbutan-2-one
CID 160537429
(E)-6-phenylhex-2-enal
CID 5368478
(Z)-3-methyl-5-phenyl-N-prop-2-ynylpent-2-enamide
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(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal
CID 125466026

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methyl-7-phenylhepta-2,4-dienal?
The IUPAC name of (2E)-5-methyl-7-phenylhepta-2,4-dienal (CID 158943727) is (2E)-5-methyl-7-phenylhepta-2,4-dienal.
What is the SMILES notation for (2E)-5-methyl-7-phenylhepta-2,4-dienal?
The canonical SMILES for (2E)-5-methyl-7-phenylhepta-2,4-dienal is CC(=C/C=C/C=O)CCc1ccccc1.
What is the InChIKey of (2E)-5-methyl-7-phenylhepta-2,4-dienal?
The InChIKey is POQWMTBBBBJTRZ-HNIQKQMJSA-N. The full InChI is InChI=1S/C14H16O/c1-13(7-5-6-12-15)10-11-14-8-3-2-4-9-14/h2-9,12H,10-11H2,1H3/b6-5+,13-7?.
What are the key properties of (2E)-5-methyl-7-phenylhepta-2,4-dienal?
(2E)-5-methyl-7-phenylhepta-2,4-dienal has a molecular weight of 200.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methyl-7-phenylhepta-2,4-dienal is sourced from PubChem (CID 158943727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).