methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate

C16H22N2O3 — CID 23864470

IUPACmethyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-8-3-2-7-11-15(19)18-17-13-14-9-5-4-6-10-14/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,18,19)/b17-13+
InChIKeyHFSGSKYVXAIYET-GHRIWEEISA-N
MW290.36 g/mol
LogP2.65
Rot. Bonds9

About methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate

methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate (PubChem CID 23864470) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
PubChem CID23864470
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-21-16(20)12-8-3-2-7-11-15(19)18-17-13-14-9-5-4-6-10-14/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,18,19)/b17-13+
InChIKeyHFSGSKYVXAIYET-GHRIWEEISA-N
XLogP2.65
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N'-[(E)-benzylideneamino]-N-phenyloctanediamide
CID 23863272
methyl 6-(benzylideneamino)hexanoate
CID 11020797
N-[(E)-benzylideneamino]butanamide
CID 6872028
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
CID 23976256
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate
CID 23749429
N'-[(E)-benzylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 23642529
N'-[(E)-benzylideneamino]-N-butylhexanediamide
CID 171980947
N-benzyl-N'-[(E)-benzylideneamino]hexanediamide
CID 56689025
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate?
The IUPAC name of methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate (CID 23864470) is methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1.
What is the InChIKey of methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate?
The InChIKey is HFSGSKYVXAIYET-GHRIWEEISA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-16(20)12-8-3-2-7-11-15(19)18-17-13-14-9-5-4-6-10-14/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,18,19)/b17-13+.
What are the key properties of methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate?
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate has a molecular weight of 290.36 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate is sourced from PubChem (CID 23864470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).