ethyl 3-methoxyimino-4,5-dimethylheptanoate

C12H23NO3 — CID 86074424

IUPACethyl 3-methoxyimino-4,5-dimethylheptanoate
SMILESCCOC(=O)CC(=NOC)C(C)C(C)CC
InChIInChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3
InChIKeyZRGKAPLZFAFGBF-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.62
Rot. Bonds7

About ethyl 3-methoxyimino-4,5-dimethylheptanoate

ethyl 3-methoxyimino-4,5-dimethylheptanoate (PubChem CID 86074424) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 3-methoxyimino-4,5-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 3-methoxyimino-4,5-dimethylheptanoate
PubChem CID86074424
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 3-methoxyimino-4,5-dimethylheptanoate
SMILESCCOC(=O)CC(=NOC)C(C)C(C)CC
InChIInChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3
InChIKeyZRGKAPLZFAFGBF-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-methoxyimino-4,5-dimethylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3E)-2-hexyl-3-(hydroxyimino)cyclopentanecarboxylate
CID 5883366
Methyl 2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
CID 659645
(Z)-methyl 3-(2-(hydroxyimino)cyclohexyl)propanoate
CID 5721347
methyl (3Z)-2-hexyl-3-hydroxyiminocyclopentane-1-carboxylate
CID 6364849
methyl {(3E)-3-[(acetyloxy)imino]-2-pentylcyclopentyl}acetate
CID 9657404
Cyclohexanecarboxylic acid, 4-(hydroxyimino)-, ethyl ester
CID 11593553
Isopropyl {3-[(2e)-2-(hydroxyimino)propyl]-2,2-dimethylcyclo-propyl}acetate
CID 129744975
isopropyl {(1s,3s)-3-[(1e)-N-hydroxyethan-imidoyl]-2,2-dimethylcyclobutyl}acetate
CID 129745137
Methyl {(1r,3s)-3-[(2e)-2-(hydroxyimino)-propyl]-2,2-dimethylcyclopropyl}acetate
CID 129751271
ethyl (2E)-4-tert-butyl-2-hydroxyiminocyclohexane-1-carboxylate
CID 134974398
methyl 2-[(3E)-3-hydroxyimino-2-pentylcyclopentyl]acetate
CID 5756438
ethyl (6Z)-6-(2,4-dimethylpentan-3-ylidenehydrazinylidene)heptanoate
CID 6149769

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxyimino-4,5-dimethylheptanoate?
The IUPAC name of ethyl 3-methoxyimino-4,5-dimethylheptanoate (CID 86074424) is ethyl 3-methoxyimino-4,5-dimethylheptanoate.
What is the SMILES notation for ethyl 3-methoxyimino-4,5-dimethylheptanoate?
The canonical SMILES for ethyl 3-methoxyimino-4,5-dimethylheptanoate is CCOC(=O)CC(=NOC)C(C)C(C)CC.
What is the InChIKey of ethyl 3-methoxyimino-4,5-dimethylheptanoate?
The InChIKey is ZRGKAPLZFAFGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(3)10(4)11(13-15-5)8-12(14)16-7-2/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 3-methoxyimino-4,5-dimethylheptanoate?
ethyl 3-methoxyimino-4,5-dimethylheptanoate has a molecular weight of 229.32 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxyimino-4,5-dimethylheptanoate is sourced from PubChem (CID 86074424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).