(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H35NO3 — CID 12799135

IUPAC(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)C(C)(C)CCC1
InChIInChI=1S/C28H35NO3/c1-20(11-13-24-22(3)10-7-15-28(24,4)5)8-6-9-21(2)16-27(30)29-18-23-12-14-25-26(17-23)32-19-31-25/h6,8-9,11-14,16-17H,7,10,15,18-19H2,1-5H3,(H,29,30)/b9-6+,13-11+,20-8+,21-16+
InChIKeyGGLSCUJQJQVLIK-TTXBIKQHSA-N
MW433.59 g/mol
LogP6.56
Rot. Bonds7

About (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 12799135) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID12799135
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)C(C)(C)CCC1
InChIInChI=1S/C28H35NO3/c1-20(11-13-24-22(3)10-7-15-28(24,4)5)8-6-9-21(2)16-27(30)29-18-23-12-14-25-26(17-23)32-19-31-25/h6,8-9,11-14,16-17H,7,10,15,18-19H2,1-5H3,(H,29,30)/b9-6+,13-11+,20-8+,21-16+
InChIKeyGGLSCUJQJQVLIK-TTXBIKQHSA-N
XLogP6.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 12799135) is (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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)NCc2ccc3c(c2)OCO3)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is GGLSCUJQJQVLIK-TTXBIKQHSA-N. The full InChI is InChI=1S/C28H35NO3/c1-20(11-13-24-22(3)10-7-15-28(24,4)5)8-6-9-21(2)16-27(30)29-18-23-12-14-25-26(17-23)32-19-31-25/h6,8-9,11-14,16-17H,7,10,15,18-19H2,1-5H3,(H,29,30)/b9-6+,13-11+,20-8+,21-16+.
What are the key properties of (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 433.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 12799135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).