(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C26H39NO — CID 56659508

IUPAC(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCCCC2)C(C)(C)CCC1
InChIInChI=1S/C26H39NO/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(28)27-18-8-6-7-9-19-27/h10,12-13,15-16,20H,6-9,11,14,17-19H2,1-5H3/b13-10+,16-15+,21-12+,22-20+
InChIKeyHGVYEMDDHRYSGF-CICHKUIQSA-N
MW381.60 g/mol
LogP6.92
Rot. Bonds5

About (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56659508) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56659508
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCCCC2)C(C)(C)CCC1
InChIInChI=1S/C26H39NO/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(28)27-18-8-6-7-9-19-27/h10,12-13,15-16,20H,6-9,11,14,17-19H2,1-5H3/b13-10+,16-15+,21-12+,22-20+
InChIKeyHGVYEMDDHRYSGF-CICHKUIQSA-N
XLogP6.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.92
H-Bond Donors ≤ 50
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 (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56659508) is (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCCCC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is HGVYEMDDHRYSGF-CICHKUIQSA-N. The full InChI is InChI=1S/C26H39NO/c1-21(15-16-24-23(3)14-11-17-26(24,4)5)12-10-13-22(2)20-25(28)27-18-8-6-7-9-19-27/h10,12-13,15-16,20H,6-9,11,14,17-19H2,1-5H3/b13-10+,16-15+,21-12+,22-20+.
What are the key properties of (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 381.60 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-(azepan-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 56659508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).