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

C25H35F2NO — CID 56659509

IUPAC(2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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)N2CCC(F)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C25H35F2NO/c1-19(11-12-22-21(3)10-7-13-24(22,4)5)8-6-9-20(2)18-23(29)28-16-14-25(26,27)15-17-28/h6,8-9,11-12,18H,7,10,13-17H2,1-5H3/b9-6+,12-11+,19-8+,20-18+
InChIKeyKZKVSRAQSNCSDH-SFZCRTJJSA-N
MW403.56 g/mol
LogP6.78
Rot. Bonds5

About (2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56659509) has the molecular formula C25H35F2NO and a molecular weight of 403.56 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56659509
Molecular FormulaC25H35F2NO
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Name(2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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)N2CCC(F)(F)CC2)C(C)(C)CCC1
InChIInChI=1S/C25H35F2NO/c1-19(11-12-22-21(3)10-7-13-24(22,4)5)8-6-9-20(2)18-23(29)28-16-14-25(26,27)15-17-28/h6,8-9,11-12,18H,7,10,13-17H2,1-5H3/b9-6+,12-11+,19-8+,20-18+
InChIKeyKZKVSRAQSNCSDH-SFZCRTJJSA-N
XLogP6.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 56.78
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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56659509) is (2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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)N2CCC(F)(F)CC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-1-(4,4-difluoropiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is KZKVSRAQSNCSDH-SFZCRTJJSA-N. The full InChI is InChI=1S/C25H35F2NO/c1-19(11-12-22-21(3)10-7-13-24(22,4)5)8-6-9-20(2)18-23(29)28-16-14-25(26,27)15-17-28/h6,8-9,11-12,18H,7,10,13-17H2,1-5H3/b9-6+,12-11+,19-8+,20-18+.
What are the key properties of (2E,4E,6E,8E)-1-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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 403.56 g/mol, XLogP of 6.78, 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-(4,4-difluoropiperidin-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 56659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).