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

C31H41NO2 — CID 56683333

IUPAC(2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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(O)(c3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C31H41NO2/c1-24(16-17-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-19-31(34,20-22-32)27-14-7-6-8-15-27/h6-9,11-12,14-17,23,34H,10,13,18-22H2,1-5H3/b12-9+,17-16+,24-11+,25-23+
InChIKeyJRTHVFQGNJHVMW-XTFGDOQJSA-N
MW459.67 g/mol
LogP7.03
Rot. Bonds6

About (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56683333) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56683333
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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(O)(c3ccccc3)CC2)C(C)(C)CCC1
InChIInChI=1S/C31H41NO2/c1-24(16-17-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-19-31(34,20-22-32)27-14-7-6-8-15-27/h6-9,11-12,14-17,23,34H,10,13,18-22H2,1-5H3/b12-9+,17-16+,24-11+,25-23+
InChIKeyJRTHVFQGNJHVMW-XTFGDOQJSA-N
XLogP7.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56683333) is (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-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(O)(c3ccccc3)CC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is JRTHVFQGNJHVMW-XTFGDOQJSA-N. The full InChI is InChI=1S/C31H41NO2/c1-24(16-17-28-26(3)13-10-18-30(28,4)5)11-9-12-25(2)23-29(33)32-21-19-31(34,20-22-32)27-14-7-6-8-15-27/h6-9,11-12,14-17,23,34H,10,13,18-22H2,1-5H3/b12-9+,17-16+,24-11+,25-23+.
What are the key properties of (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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-hydroxy-4-phenylpiperidin-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 459.67 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-(4-hydroxy-4-phenylpiperidin-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 56683333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).