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

C28H45NO — CID 23374463

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C28H45NO/c1-21(16-17-24-23(3)15-12-18-27(24,7)8)13-11-14-22(2)19-25(30)29-28(9,10)20-26(4,5)6/h11,13-14,16-17,19H,12,15,18,20H2,1-10H3,(H,29,30)/b14-11+,17-16+,21-13+,22-19+
InChIKeyVQWXGJKROABVLN-GACWXCDRSA-N
MW411.67 g/mol
LogP7.85
Rot. Bonds7

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

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide (PubChem CID 23374463) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
PubChem CID23374463
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C28H45NO/c1-21(16-17-24-23(3)15-12-18-27(24,7)8)13-11-14-22(2)19-25(30)29-28(9,10)20-26(4,5)6/h11,13-14,16-17,19H,12,15,18,20H2,1-10H3,(H,29,30)/b14-11+,17-16+,21-13+,22-19+
InChIKeyVQWXGJKROABVLN-GACWXCDRSA-N
XLogP7.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide (CID 23374463) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is VQWXGJKROABVLN-GACWXCDRSA-N. The full InChI is InChI=1S/C28H45NO/c1-21(16-17-24-23(3)15-12-18-27(24,7)8)13-11-14-22(2)19-25(30)29-28(9,10)20-26(4,5)6/h11,13-14,16-17,19H,12,15,18,20H2,1-10H3,(H,29,30)/b14-11+,17-16+,21-13+,22-19+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 411.67 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 23374463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).