3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one

C16H22N2O — CID 143573125

IUPAC3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
SMILESC=C/C=C(\C=C/C)c1cc(CCC(C)C)c(=O)[nH]n1
InChIInChI=1S/C16H22N2O/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19)/b8-6-,13-7+
InChIKeyZLXIHEKUQHNYQC-WNDPTYLVSA-N
MW258.37 g/mol
LogP3.50
Rot. Bonds6

About 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one

3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one (PubChem CID 143573125) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
PubChem CID143573125
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
SMILESC=C/C=C(\C=C/C)c1cc(CCC(C)C)c(=O)[nH]n1
InChIInChI=1S/C16H22N2O/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19)/b8-6-,13-7+
InChIKeyZLXIHEKUQHNYQC-WNDPTYLVSA-N
XLogP3.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
CID 6391620
5-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)indol-2-one
CID 54210904
(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
CID 59887976
(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59888021
3,5-di(propan-2-yl)-1H-pyridazin-6-one
CID 60085381
7,11,12-Trimethyl-5,6-diazatricyclo[8.1.1.03,8]dodeca-2,6,8-trien-4-one
CID 71206021
(4E,5E)-4,5-di(ethylidene)-3-methyl-1H-pyridazin-6-one
CID 123338280
4-Propan-2-yl-2,7a-dihydrocyclopenta[d]pyridazin-1-one
CID 134578028
ethane;(5E)-4-methyl-3-(2-oxopropyl)-5-[(Z)-pent-2-enylidene]-1,4-dihydropyridazin-6-one
CID 141930787
3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 142842094
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
CID 143573124
(4E,5E)-5-[(Z)-but-2-enylidene]-4-ethylidene-3-methyl-1H-pyridazin-6-one;ethane
CID 143672104

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one (CID 143573125) is 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one is C=C/C=C(\C=C/C)c1cc(CCC(C)C)c(=O)[nH]n1.
What is the InChIKey of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The InChIKey is ZLXIHEKUQHNYQC-WNDPTYLVSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19)/b8-6-,13-7+.
What are the key properties of 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one has a molecular weight of 258.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one is sourced from PubChem (CID 143573125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).