5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one

C26H40N2O — CID 142746783

IUPAC5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(C)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C26H40N2O/c1-20(12-8-14-23-18-25(29)28(6)27-19-23)10-7-11-21(2)15-16-24-22(3)13-9-17-26(24,4)5/h11-12,18-19H,7-10,13-17H2,1-6H3/b20-12+,21-11+
InChIKeyRFJQRDXCMLMYCK-OMTKTPHQSA-N
MW396.62 g/mol
LogP6.69
Rot. Bonds9

About 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one

5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one (PubChem CID 142746783) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one
PubChem CID142746783
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(C)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C26H40N2O/c1-20(12-8-14-23-18-25(29)28(6)27-19-23)10-7-11-21(2)15-16-24-22(3)13-9-17-26(24,4)5/h11-12,18-19H,7-10,13-17H2,1-6H3/b20-12+,21-11+
InChIKeyRFJQRDXCMLMYCK-OMTKTPHQSA-N
XLogP6.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one (CID 142746783) is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(C)c(=O)c2)C(C)(C)CCC1.
What is the InChIKey of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one?
The InChIKey is RFJQRDXCMLMYCK-OMTKTPHQSA-N. The full InChI is InChI=1S/C26H40N2O/c1-20(12-8-14-23-18-25(29)28(6)27-19-23)10-7-11-21(2)15-16-24-22(3)13-9-17-26(24,4)5/h11-12,18-19H,7-10,13-17H2,1-6H3/b20-12+,21-11+.
What are the key properties of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one?
5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one has a molecular weight of 396.62 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 142746783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).