(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H37NO2 — CID 44561229

IUPAC(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(CCO)cc2)C(C)(C)CCC1
InChIInChI=1S/C28H37NO2/c1-21(11-16-26-23(3)10-7-18-28(26,4)5)8-6-9-22(2)20-27(31)29-25-14-12-24(13-15-25)17-19-30/h6,8-9,11-16,20,30H,7,10,17-19H2,1-5H3,(H,29,31)/b9-6+,16-11+,21-8+,22-20+
InChIKeyQGDCEVRAXKKNGL-OHEFLVKWSA-N
MW419.61 g/mol
LogP6.69
Rot. Bonds8

About (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 44561229) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID44561229
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(CCO)cc2)C(C)(C)CCC1
InChIInChI=1S/C28H37NO2/c1-21(11-16-26-23(3)10-7-18-28(26,4)5)8-6-9-22(2)20-27(31)29-25-14-12-24(13-15-25)17-19-30/h6,8-9,11-16,20,30H,7,10,17-19H2,1-5H3,(H,29,31)/b9-6+,16-11+,21-8+,22-20+
InChIKeyQGDCEVRAXKKNGL-OHEFLVKWSA-N
XLogP6.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.69
H-Bond Donors ≤ 52
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)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 44561229) is (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(CCO)cc2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is QGDCEVRAXKKNGL-OHEFLVKWSA-N. The full InChI is InChI=1S/C28H37NO2/c1-21(11-16-26-23(3)10-7-18-28(26,4)5)8-6-9-22(2)20-27(31)29-25-14-12-24(13-15-25)17-19-30/h6,8-9,11-16,20,30H,7,10,17-19H2,1-5H3,(H,29,31)/b9-6+,16-11+,21-8+,22-20+.
What are the key properties of (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 419.61 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-[4-(2-hydroxyethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 44561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).