(2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C22H31NO2 — CID 20839427

IUPAC(2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(=O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31NO2/c1-16(9-7-10-17(2)15-21(25)23-19(4)24)12-13-20-18(3)11-8-14-22(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24,25)/b10-7+,13-12+,16-9+,17-15+
InChIKeyOQPIUGHZEPSXKD-DXYSAURFSA-N
MW341.50 g/mol
LogP5.18
Rot. Bonds5

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

(2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 20839427) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-acetyl-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-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID20839427
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(=O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31NO2/c1-16(9-7-10-17(2)15-21(25)23-19(4)24)12-13-20-18(3)11-8-14-22(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24,25)/b10-7+,13-12+,16-9+,17-15+
InChIKeyOQPIUGHZEPSXKD-DXYSAURFSA-N
XLogP5.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.18
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)-N-acetyl-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-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 20839427) is (2E,4E,6E,8E)-N-acetyl-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-acetyl-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-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(=O)NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is OQPIUGHZEPSXKD-DXYSAURFSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16(9-7-10-17(2)15-21(25)23-19(4)24)12-13-20-18(3)11-8-14-22(20,5)6/h7,9-10,12-13,15H,8,11,14H2,1-6H3,(H,23,24,25)/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of (2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 341.50 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-acetyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 20839427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).