(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C28H41NO2 — CID 161097025

IUPAC(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-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)N(C)CC(=O)C2(C)CCC2)C(C)(C)CCC1
InChIInChI=1S/C28H41NO2/c1-21(14-15-24-23(3)13-9-16-27(24,4)5)11-8-12-22(2)19-26(31)29(7)20-25(30)28(6)17-10-18-28/h8,11-12,14-15,19H,9-10,13,16-18,20H2,1-7H3/b12-8+,15-14+,21-11-,22-19+
InChIKeyKSHBFLISTNCZHW-SMNGFFLOSA-N
MW423.64 g/mol
LogP6.74
Rot. Bonds8

About (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 161097025) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID161097025
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-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)N(C)CC(=O)C2(C)CCC2)C(C)(C)CCC1
InChIInChI=1S/C28H41NO2/c1-21(14-15-24-23(3)13-9-16-27(24,4)5)11-8-12-22(2)19-26(31)29(7)20-25(30)28(6)17-10-18-28/h8,11-12,14-15,19H,9-10,13,16-18,20H2,1-7H3/b12-8+,15-14+,21-11-,22-19+
InChIKeyKSHBFLISTNCZHW-SMNGFFLOSA-N
XLogP6.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 161097025) is (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-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)N(C)CC(=O)C2(C)CCC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is KSHBFLISTNCZHW-SMNGFFLOSA-N. The full InChI is InChI=1S/C28H41NO2/c1-21(14-15-24-23(3)13-9-16-27(24,4)5)11-8-12-22(2)19-26(31)29(7)20-25(30)28(6)17-10-18-28/h8,11-12,14-15,19H,9-10,13,16-18,20H2,1-7H3/b12-8+,15-14+,21-11-,22-19+.
What are the key properties of (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 423.64 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-N,3,7-trimethyl-N-[2-(1-methylcyclobutyl)-2-oxoethyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 161097025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).