5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid

C32H33NO4 — CID 88506335

IUPAC5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=CC=Cc1ccccc1.CCC(C=CC#N)=C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO2.C12H12.C4H6O2/c1-2-14(9-6-12-17)15(16(18)19)11-10-13-7-4-3-5-8-13;1-2-3-4-6-9-12-10-7-5-8-11-12;1-3(2)4(5)6/h3-11H,2H2,1H3,(H,18,19);2-11H,1H2;1H2,2H3,(H,5,6)
InChIKeyMSCNQSGHPCVLDR-UHFFFAOYSA-N
MW495.62 g/mol
LogP7.66
Rot. Bonds9

About 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid

5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid (PubChem CID 88506335) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
PubChem CID88506335
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC=CC=Cc1ccccc1.CCC(C=CC#N)=C(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO2.C12H12.C4H6O2/c1-2-14(9-6-12-17)15(16(18)19)11-10-13-7-4-3-5-8-13;1-2-3-4-6-9-12-10-7-5-8-11-12;1-3(2)4(5)6/h3-11H,2H2,1H3,(H,18,19);2-11H,1H2;1H2,2H3,(H,5,6)
InChIKeyMSCNQSGHPCVLDR-UHFFFAOYSA-N
XLogP7.66
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
CID 87526771
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
CID 102042134
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid?
The IUPAC name of 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid (CID 88506335) is 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid.
What is the SMILES notation for 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid?
The canonical SMILES for 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC=CC=Cc1ccccc1.CCC(C=CC#N)=C(C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid?
The InChIKey is MSCNQSGHPCVLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C12H12.C4H6O2/c1-2-14(9-6-12-17)15(16(18)19)11-10-13-7-4-3-5-8-13;1-2-3-4-6-9-12-10-7-5-8-11-12;1-3(2)4(5)6/h3-11H,2H2,1H3,(H,18,19);2-11H,1H2;1H2,2H3,(H,5,6).
What are the key properties of 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid?
5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid has a molecular weight of 495.62 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid is sourced from PubChem (CID 88506335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).