4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile

C34H43NO2 — CID 144872558

IUPAC4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile
SMILESCCCC(CCCCC(=O)c1ccc(C)c(/C(C)=C(/C=C(\C)COC)C2CC2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C34H43NO2/c1-6-9-28(29-16-13-27(22-35)14-17-29)10-7-8-11-34(36)31-15-12-25(3)32(21-31)26(4)33(30-18-19-30)20-24(2)23-37-5/h12-17,20-21,28,30H,6-11,18-19,23H2,1-5H3/b24-20+,33-26-
InChIKeyRAYJKPPVBKEGCP-IYTLWPAOSA-N
MW497.72 g/mol
LogP8.97
Rot. Bonds14

About 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile

4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile (PubChem CID 144872558) has the molecular formula C34H43NO2 and a molecular weight of 497.72 g/mol. Its IUPAC name is 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile
PubChem CID144872558
Molecular FormulaC34H43NO2
Molecular Weight497.72 g/mol
Exact Mass497.33
IUPAC Name4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile
SMILESCCCC(CCCCC(=O)c1ccc(C)c(/C(C)=C(/C=C(\C)COC)C2CC2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C34H43NO2/c1-6-9-28(29-16-13-27(22-35)14-17-29)10-7-8-11-34(36)31-15-12-25(3)32(21-31)26(4)33(30-18-19-30)20-24(2)23-37-5/h12-17,20-21,28,30H,6-11,18-19,23H2,1-5H3/b24-20+,33-26-
InChIKeyRAYJKPPVBKEGCP-IYTLWPAOSA-N
XLogP8.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile with MolForge

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Related Compounds

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CID 143747223
(3-acetyl-4-methylphenyl)-nitrosoazanide;methylazanide;4-(7-methylnonan-4-yl)benzonitrile;tungsten(2+)
CID 143698707
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
ethane;1-ethynyl-4-[(E)-9-methylundec-9-en-4-yl]benzene;bis(2-methylprop-1-ene)
CID 144727003
5-(3,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076500
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
4-(7-chloroheptanoyl)benzonitrile
CID 24726786
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile?
The IUPAC name of 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile (CID 144872558) is 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile.
What is the SMILES notation for 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile?
The canonical SMILES for 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile is CCCC(CCCCC(=O)c1ccc(C)c(/C(C)=C(/C=C(\C)COC)C2CC2)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile?
The InChIKey is RAYJKPPVBKEGCP-IYTLWPAOSA-N. The full InChI is InChI=1S/C34H43NO2/c1-6-9-28(29-16-13-27(22-35)14-17-29)10-7-8-11-34(36)31-15-12-25(3)32(21-31)26(4)33(30-18-19-30)20-24(2)23-37-5/h12-17,20-21,28,30H,6-11,18-19,23H2,1-5H3/b24-20+,33-26-.
What are the key properties of 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile?
4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile has a molecular weight of 497.72 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-[(2E,4E)-3-cyclopropyl-6-methoxy-5-methylhexa-2,4-dien-2-yl]-4-methylphenyl]-9-oxononan-4-yl]benzonitrile is sourced from PubChem (CID 144872558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).