ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate

C12H22N2O4 — CID 131872190

IUPACethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
SMILESCCOC(=O)C(CCCCC(=O)NC(C)C)=NO
InChIInChI=1S/C12H22N2O4/c1-4-18-12(16)10(14-17)7-5-6-8-11(15)13-9(2)3/h9,17H,4-8H2,1-3H3,(H,13,15)
InChIKeyVYIQSAHVPIQVMA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.46
Rot. Bonds8

About ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate

ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate (PubChem CID 131872190) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate.

Molecular Properties

Compound Nameethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
PubChem CID131872190
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
SMILESCCOC(=O)C(CCCCC(=O)NC(C)C)=NO
InChIInChI=1S/C12H22N2O4/c1-4-18-12(16)10(14-17)7-5-6-8-11(15)13-9(2)3/h9,17H,4-8H2,1-3H3,(H,13,15)
InChIKeyVYIQSAHVPIQVMA-UHFFFAOYSA-N
XLogP1.46
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
CID 6399056
N,N'-di(propan-2-yl)decanediamide
CID 58997511
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
CID 88776427
ethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370085
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl (2E)-2-hydroxyimino-5,5-dimethylhexanoate
CID 18370813
molecular hydrogen;N-propan-2-ylpentanamide
CID 167520420
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
CID 62625377
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
CID 62362250
zinc 8-oxo-8-(propan-2-ylamino)octane-1,3-dithiolate
CID 53389928

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate?
The IUPAC name of ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate (CID 131872190) is ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate.
What is the SMILES notation for ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate?
The canonical SMILES for ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate is CCOC(=O)C(CCCCC(=O)NC(C)C)=NO.
What is the InChIKey of ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate?
The InChIKey is VYIQSAHVPIQVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-18-12(16)10(14-17)7-5-6-8-11(15)13-9(2)3/h9,17H,4-8H2,1-3H3,(H,13,15).
What are the key properties of ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate?
ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate has a molecular weight of 258.32 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate is sourced from PubChem (CID 131872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).