(2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C26H33NO4 — CID 25114396

IUPAC(2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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)NCc2cc(=O)c(O)co2)C(C)(C)CCC1
InChIInChI=1S/C26H33NO4/c1-18(11-12-22-20(3)10-7-13-26(22,4)5)8-6-9-19(2)14-25(30)27-16-21-15-23(28)24(29)17-31-21/h6,8-9,11-12,14-15,17,29H,7,10,13,16H2,1-5H3,(H,27,30)/b9-6+,12-11+,18-8+,19-14+
InChIKeyXSJRZJRZMPRJOB-ZEHYRTHWSA-N
MW423.55 g/mol
LogP5.49
Rot. Bonds7

About (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 25114396) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID25114396
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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)NCc2cc(=O)c(O)co2)C(C)(C)CCC1
InChIInChI=1S/C26H33NO4/c1-18(11-12-22-20(3)10-7-13-26(22,4)5)8-6-9-19(2)14-25(30)27-16-21-15-23(28)24(29)17-31-21/h6,8-9,11-12,14-15,17,29H,7,10,13,16H2,1-5H3,(H,27,30)/b9-6+,12-11+,18-8+,19-14+
InChIKeyXSJRZJRZMPRJOB-ZEHYRTHWSA-N
XLogP5.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 25114396) is (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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-[(5-hydroxy-4-oxopyran-2-yl)methyl]-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)NCc2cc(=O)c(O)co2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is XSJRZJRZMPRJOB-ZEHYRTHWSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18(11-12-22-20(3)10-7-13-26(22,4)5)8-6-9-19(2)14-25(30)27-16-21-15-23(28)24(29)17-31-21/h6,8-9,11-12,14-15,17,29H,7,10,13,16H2,1-5H3,(H,27,30)/b9-6+,12-11+,18-8+,19-14+.
What are the key properties of (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 423.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 25114396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).