(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C27H35NO2 — CID 20627119

IUPAC(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C)c(O)c2)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-19(12-15-24-21(3)11-8-16-27(24,5)6)9-7-10-20(2)17-26(30)28-23-14-13-22(4)25(29)18-23/h7,9-10,12-15,17-18,29H,8,11,16H2,1-6H3,(H,28,30)/b10-7+,15-12+,19-9+,20-17+
InChIKeyXZPNKGUCDYDVIY-BOTVSQQLSA-N
MW405.58 g/mol
LogP7.17
Rot. Bonds6

About (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 20627119) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID20627119
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C)c(O)c2)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-19(12-15-24-21(3)11-8-16-27(24,5)6)9-7-10-20(2)17-26(30)28-23-14-13-22(4)25(29)18-23/h7,9-10,12-15,17-18,29H,8,11,16H2,1-6H3,(H,28,30)/b10-7+,15-12+,19-9+,20-17+
InChIKeyXZPNKGUCDYDVIY-BOTVSQQLSA-N
XLogP7.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 20627119) is (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C)c(O)c2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is XZPNKGUCDYDVIY-BOTVSQQLSA-N. The full InChI is InChI=1S/C27H35NO2/c1-19(12-15-24-21(3)11-8-16-27(24,5)6)9-7-10-20(2)17-26(30)28-23-14-13-22(4)25(29)18-23/h7,9-10,12-15,17-18,29H,8,11,16H2,1-6H3,(H,28,30)/b10-7+,15-12+,19-9+,20-17+.
What are the key properties of (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 405.58 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(3-hydroxy-4-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 20627119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).