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

C27H41NO2 — CID 56666396

IUPAC(2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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(CCO)CC2)C(C)(C)CCC1
InChIInChI=1S/C27H41NO2/c1-21(11-12-25-23(3)10-7-16-27(25,4)5)8-6-9-22(2)20-26(30)28-17-13-24(14-18-28)15-19-29/h6,8-9,11-12,20,24,29H,7,10,13-19H2,1-5H3/b9-6+,12-11+,21-8+,22-20+
InChIKeyODRSNVLBJMIFFC-XGOOJIEDSA-N
MW411.63 g/mol
LogP6.14
Rot. Bonds7

About (2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56666396) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56666396
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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(CCO)CC2)C(C)(C)CCC1
InChIInChI=1S/C27H41NO2/c1-21(11-12-25-23(3)10-7-16-27(25,4)5)8-6-9-22(2)20-26(30)28-17-13-24(14-18-28)15-19-29/h6,8-9,11-12,20,24,29H,7,10,13-19H2,1-5H3/b9-6+,12-11+,21-8+,22-20+
InChIKeyODRSNVLBJMIFFC-XGOOJIEDSA-N
XLogP6.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.14
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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56666396) is (2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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(CCO)CC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is ODRSNVLBJMIFFC-XGOOJIEDSA-N. The full InChI is InChI=1S/C27H41NO2/c1-21(11-12-25-23(3)10-7-16-27(25,4)5)8-6-9-22(2)20-26(30)28-17-13-24(14-18-28)15-19-29/h6,8-9,11-12,20,24,29H,7,10,13-19H2,1-5H3/b9-6+,12-11+,21-8+,22-20+.
What are the key properties of (2E,4E,6E,8E)-1-[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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 411.63 g/mol, XLogP of 6.14, 7 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-(2-hydroxyethyl)piperidin-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 56666396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).