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

C25H38N2O — CID 142746782

IUPAC4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cn[nH]c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C25H38N2O/c1-19(11-7-13-22-17-24(28)27-26-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17-18H,6-9,12-16H2,1-5H3,(H,27,28)/b19-11+,20-10+
InChIKeyKKHKOPNZIQYGBM-CWGBCDKESA-N
MW382.59 g/mol
LogP6.68
Rot. Bonds9

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

4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one (PubChem CID 142746782) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one
PubChem CID142746782
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cn[nH]c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C25H38N2O/c1-19(11-7-13-22-17-24(28)27-26-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17-18H,6-9,12-16H2,1-5H3,(H,27,28)/b19-11+,20-10+
InChIKeyKKHKOPNZIQYGBM-CWGBCDKESA-N
XLogP6.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]acetamide
CID 9611351
Retinal acetylhydrazone
CID 19693556
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]acetamide
CID 5190358
N-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]acetamide
CID 148955
4-cyclohexyl-1H-pyridazin-6-one
CID 55274591
4-(2-methylbutan-2-yl)-1H-pyridazin-6-one
CID 90688316
4-undecan-5-yl-1H-pyridazin-6-one
CID 134309046
4-(2-methylpentan-2-yl)-1H-pyridazin-6-one
CID 134344004
4-octan-2-yl-1H-pyridazin-6-one
CID 135202142
4-decan-5-yl-1H-pyridazin-6-one
CID 135218256
5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-methylpyridazin-3-one
CID 142746783
3-(4,4-dimethylcyclohexen-1-yl)-1H-pyridazin-6-one
CID 156423984

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one?
The IUPAC name of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one (CID 142746782) is 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cn[nH]c(=O)c2)C(C)(C)CCC1.
What is the InChIKey of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one?
The InChIKey is KKHKOPNZIQYGBM-CWGBCDKESA-N. The full InChI is InChI=1S/C25H38N2O/c1-19(11-7-13-22-17-24(28)27-26-18-22)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17-18H,6-9,12-16H2,1-5H3,(H,27,28)/b19-11+,20-10+.
What are the key properties of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one?
4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one has a molecular weight of 382.59 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-1H-pyridazin-6-one is sourced from PubChem (CID 142746782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).