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

C25H37NO — CID 56673339

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-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)N2CCCCC2)C(C)(C)CCC1
InChIInChI=1S/C25H37NO/c1-20(14-15-23-22(3)13-10-16-25(23,4)5)11-9-12-21(2)19-24(27)26-17-7-6-8-18-26/h9,11-12,14-15,19H,6-8,10,13,16-18H2,1-5H3/b12-9+,15-14+,20-11+,21-19+
InChIKeyOEDUHIFYGOKQTJ-COIZJCGZSA-N
MW367.58 g/mol
LogP6.53
Rot. Bonds5

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

(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56673339) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56673339
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-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)N2CCCCC2)C(C)(C)CCC1
InChIInChI=1S/C25H37NO/c1-20(14-15-23-22(3)13-10-16-25(23,4)5)11-9-12-21(2)19-24(27)26-17-7-6-8-18-26/h9,11-12,14-15,19H,6-8,10,13,16-18H2,1-5H3/b12-9+,15-14+,20-11+,21-19+
InChIKeyOEDUHIFYGOKQTJ-COIZJCGZSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.53
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)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56673339) is (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-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)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-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)N2CCCCC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is OEDUHIFYGOKQTJ-COIZJCGZSA-N. The full InChI is InChI=1S/C25H37NO/c1-20(14-15-23-22(3)13-10-16-25(23,4)5)11-9-12-21(2)19-24(27)26-17-7-6-8-18-26/h9,11-12,14-15,19H,6-8,10,13,16-18H2,1-5H3/b12-9+,15-14+,20-11+,21-19+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 367.58 g/mol, XLogP of 6.53, 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)-3,7-dimethyl-1-piperidin-1-yl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 56673339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).