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

C27H35NO2 — CID 23434918

IUPAC(2E,4E,6E,8E)-N-[2-(hydroxymethyl)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)Nc2ccccc2CO)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-20(15-16-24-22(3)12-9-17-27(24,4)5)10-8-11-21(2)18-26(30)28-25-14-7-6-13-23(25)19-29/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,28,30)/b11-8+,16-15+,20-10+,21-18+
InChIKeyLCGBKPDOCOKXHF-GYEOHBAKSA-N
MW405.58 g/mol
LogP6.65
Rot. Bonds7

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

(2E,4E,6E,8E)-N-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 23434918) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID23434918
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(2E,4E,6E,8E)-N-[2-(hydroxymethyl)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)Nc2ccccc2CO)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-20(15-16-24-22(3)12-9-17-27(24,4)5)10-8-11-21(2)18-26(30)28-25-14-7-6-13-23(25)19-29/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,28,30)/b11-8+,16-15+,20-10+,21-18+
InChIKeyLCGBKPDOCOKXHF-GYEOHBAKSA-N
XLogP6.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.65
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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 23434918) is (2E,4E,6E,8E)-N-[2-(hydroxymethyl)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-[2-(hydroxymethyl)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-[2-(hydroxymethyl)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)Nc2ccccc2CO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is LCGBKPDOCOKXHF-GYEOHBAKSA-N. The full InChI is InChI=1S/C27H35NO2/c1-20(15-16-24-22(3)12-9-17-27(24,4)5)10-8-11-21(2)18-26(30)28-25-14-7-6-13-23(25)19-29/h6-8,10-11,13-16,18,29H,9,12,17,19H2,1-5H3,(H,28,30)/b11-8+,16-15+,20-10+,21-18+.
What are the key properties of (2E,4E,6E,8E)-N-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 405.58 g/mol, XLogP of 6.65, 7 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-[2-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 23434918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).