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 54406255

IUPAC3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(C)(C)CC(C)(C)C
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)
InChIKeyVQWXGJKROABVLN-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.85
Rot. Bonds7

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

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 54406255) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is 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 Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
PubChem CID54406255
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(C)(C)CC(C)(C)C
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)
InChIKeyVQWXGJKROABVLN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide (CID 54406255) is 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 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 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-N-(2,4,4-trimethylpentan-2-yl)nona-2,4,6,8-tetraenamide?
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 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 54406255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).