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

C27H35NO2 — CID 44561228

IUPAC(2E,4E,6E,8E)-N-[4-(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)Nc2ccc(CO)cc2)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-20(11-16-25-22(3)10-7-17-27(25,4)5)8-6-9-21(2)18-26(30)28-24-14-12-23(19-29)13-15-24/h6,8-9,11-16,18,29H,7,10,17,19H2,1-5H3,(H,28,30)/b9-6+,16-11+,20-8+,21-18+
InChIKeyOYWKZDZNPGOAOO-PPBWNBFDSA-N
MW405.58 g/mol
LogP6.65
Rot. Bonds7

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

(2E,4E,6E,8E)-N-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 44561228) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[4-(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-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID44561228
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(2E,4E,6E,8E)-N-[4-(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)Nc2ccc(CO)cc2)C(C)(C)CCC1
InChIInChI=1S/C27H35NO2/c1-20(11-16-25-22(3)10-7-17-27(25,4)5)8-6-9-21(2)18-26(30)28-24-14-12-23(19-29)13-15-24/h6,8-9,11-16,18,29H,7,10,17,19H2,1-5H3,(H,28,30)/b9-6+,16-11+,20-8+,21-18+
InChIKeyOYWKZDZNPGOAOO-PPBWNBFDSA-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-[4-(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-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 44561228) is (2E,4E,6E,8E)-N-[4-(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-[4-(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-[4-(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)Nc2ccc(CO)cc2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is OYWKZDZNPGOAOO-PPBWNBFDSA-N. The full InChI is InChI=1S/C27H35NO2/c1-20(11-16-25-22(3)10-7-17-27(25,4)5)8-6-9-21(2)18-26(30)28-24-14-12-23(19-29)13-15-24/h6,8-9,11-16,18,29H,7,10,17,19H2,1-5H3,(H,28,30)/b9-6+,16-11+,20-8+,21-18+.
What are the key properties of (2E,4E,6E,8E)-N-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[4-(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-[4-(hydroxymethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 44561228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).