N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide

C36H61NO — CID 11179990

IUPACN-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38)/b23-20+,27-26+,31-22+,32-28+
InChIKeySFVRGFYPOTUCDU-FFHKNEKCSA-N
MW523.89 g/mol
LogP11.12
Rot. Bonds20

About N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide

N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide (PubChem CID 11179990) has the molecular formula C36H61NO and a molecular weight of 523.89 g/mol. Its IUPAC name is N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide.

Molecular Properties

Compound NameN-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
PubChem CID11179990
Molecular FormulaC36H61NO
Molecular Weight523.89 g/mol
Exact Mass523.48
IUPAC NameN-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38)/b23-20+,27-26+,31-22+,32-28+
InChIKeySFVRGFYPOTUCDU-FFHKNEKCSA-N
XLogP11.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The IUPAC name of N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide (CID 11179990) is N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide.
What is the SMILES notation for N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The canonical SMILES for N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
The InChIKey is SFVRGFYPOTUCDU-FFHKNEKCSA-N. The full InChI is InChI=1S/C36H61NO/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(38)37-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3,(H,37,38)/b23-20+,27-26+,31-22+,32-28+.
What are the key properties of N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide?
N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide has a molecular weight of 523.89 g/mol, XLogP of 11.12, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]hexadecanamide is sourced from PubChem (CID 11179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).