(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal

C16H18O — CID 88999679

IUPAC(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
SMILESC=C/C(=C\C=C/C)C(C)(C=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-4-6-10-14(5-2)16(3,13-17)15-11-8-7-9-12-15/h4-13H,2H2,1,3H3/b6-4-,14-10+
InChIKeyWAJBADJREQKKQL-YFXJVGCVSA-N
MW226.32 g/mol
LogP3.83
Rot. Bonds5

About (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal

(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal (PubChem CID 88999679) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
PubChem CID88999679
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal
SMILESC=C/C(=C\C=C/C)C(C)(C=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-4-6-10-14(5-2)16(3,13-17)15-11-8-7-9-12-15/h4-13H,2H2,1,3H3/b6-4-,14-10+
InChIKeyWAJBADJREQKKQL-YFXJVGCVSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575
(3E,5Z)-3-ethenyl-2-(1-methylpyrrolidin-3-yl)-2-phenylhepta-3,5-dienamide
CID 143136785
1-[(2Z,4E,7E,9E)-5-ethenyl-6-phenyl-7-[(Z)-3-phenylprop-1-enyl]undeca-2,4,7,9-tetraen-6-yl]-4-methoxybenzene
CID 126516005
1,1-diphenylethylbenzene;prop-2-enamide
CID 174910563
(3E,5E)-1-hydroxy-6-[hydroxy(diphenyl)methyl]octa-3,5,7-trien-2-one
CID 142826257
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
N-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]aniline
CID 118027593
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene
CID 144842172
[(E)-2-phenylpent-3-en-2-yl]benzene
CID 14338227
[(Z)-2-methylpent-3-en-2-yl]benzene
CID 154027835

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal?
The IUPAC name of (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal (CID 88999679) is (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal.
What is the SMILES notation for (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal?
The canonical SMILES for (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal is C=C/C(=C\C=C/C)C(C)(C=O)c1ccccc1.
What is the InChIKey of (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal?
The InChIKey is WAJBADJREQKKQL-YFXJVGCVSA-N. The full InChI is InChI=1S/C16H18O/c1-4-6-10-14(5-2)16(3,13-17)15-11-8-7-9-12-15/h4-13H,2H2,1,3H3/b6-4-,14-10+.
What are the key properties of (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal?
(3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal has a molecular weight of 226.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-2-methyl-2-phenylhepta-3,5-dienal is sourced from PubChem (CID 88999679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).