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

C18H28N2O — CID 143573124

IUPACethane;3-[(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.CC
InChIInChI=1S/C16H22N2O.C2H6/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15;1-2/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19);1-2H3/b8-6-,13-7+;
InChIKeyQKHQYBPUCLPJIS-KAERSQBLSA-N
MW288.44 g/mol
LogP4.53
Rot. Bonds6

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

ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one (PubChem CID 143573124) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
PubChem CID143573124
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Nameethane;3-[(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.CC
InChIInChI=1S/C16H22N2O.C2H6/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15;1-2/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19);1-2H3/b8-6-,13-7+;
InChIKeyQKHQYBPUCLPJIS-KAERSQBLSA-N
XLogP4.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.53
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
(4E,5E)-5-[(Z)-but-2-enylidene]-4-ethylidene-3-methyl-1H-pyridazin-6-one;ethane
CID 143672104
3-(5-methylcyclohepta-1,3,6-trien-1-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 153393787

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one (CID 143573124) is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one.
What is the SMILES notation for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
The InChIKey is QKHQYBPUCLPJIS-KAERSQBLSA-N. The full InChI is InChI=1S/C16H22N2O.C2H6/c1-5-7-13(8-6-2)15-11-14(10-9-12(3)4)16(19)18-17-15;1-2/h5-8,11-12H,1,9-10H2,2-4H3,(H,18,19);1-2H3/b8-6-,13-7+;.
What are the key properties of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one?
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one has a molecular weight of 288.44 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one is sourced from PubChem (CID 143573124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).