methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate

C17H24N2O4 — CID 135759650

IUPACmethyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C17H24N2O4/c1-13-9-10-15(20)14(11-13)12-18-19-16(21)7-5-3-4-6-8-17(22)23-2/h9-12,20H,3-8H2,1-2H3,(H,19,21)/b18-12+
InChIKeyBAGUWHPKTSHUSB-LDADJPATSA-N
MW320.39 g/mol
LogP2.66
Rot. Bonds9

About methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate (PubChem CID 135759650) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate
PubChem CID135759650
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O
InChIInChI=1S/C17H24N2O4/c1-13-9-10-15(20)14(11-13)12-18-19-16(21)7-5-3-4-6-8-17(22)23-2/h9-12,20H,3-8H2,1-2H3,(H,19,21)/b18-12+
InChIKeyBAGUWHPKTSHUSB-LDADJPATSA-N
XLogP2.66
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate with MolForge

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Related Compounds

Mls002667267
CID 241689
N'-[(E)-(2-hydroxyphenyl)methylidene]cyclopentanecarbohydrazide
CID 135647875
N-[(E)-[3-[(E)-(Acetylhydrazono)methyl]-2-hydroxy-5-isopropyl-phenyl]methyleneamino]acetamide
CID 135455074
tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 135875950
Adipic bis(2-hydroxybenzylidenehydrazide)
CID 135420165
N-[[(5E)-5-[(2-acetylhydrazinyl)methylidene]-3-tert-butyl-6-oxocyclohexa-1,3-dien-1-yl]methylideneamino]acetamide
CID 135460417
N'-[(E)-(2-hydroxyphenyl)methylidene]-3-phenylpropanehydrazide
CID 135419539
trans-(1R,2R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135726083
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135723720
N'(1),N'(8)-Bis(2-hydroxybenzylidene)octanedihydrazide
CID 135472413
N'-(2-Hydroxybenzylidene)decanohydrazide
CID 135491066
Sebacic bis(4-hydroxybenzylidene)hydrazide
CID 135491094

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate (CID 135759650) is methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N/N=C/c1cc(C)ccc1O.
What is the InChIKey of methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
The InChIKey is BAGUWHPKTSHUSB-LDADJPATSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-9-10-15(20)14(11-13)12-18-19-16(21)7-5-3-4-6-8-17(22)23-2/h9-12,20H,3-8H2,1-2H3,(H,19,21)/b18-12+.
What are the key properties of methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate has a molecular weight of 320.39 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 135759650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).