(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid

C11H17NO4 — CID 21248833

IUPAC(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(13)9(10(14)15)12-16-11(2)6-4-3-5-7-11/h3-7H2,1-2H3,(H,14,15)/b12-9+
InChIKeyHPTHBWPGWPVOPG-FMIVXFBMSA-N
MW227.26 g/mol
LogP1.76
Rot. Bonds4

About (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid

(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid (PubChem CID 21248833) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
PubChem CID21248833
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-8(13)9(10(14)15)12-16-11(2)6-4-3-5-7-11/h3-7H2,1-2H3,(H,14,15)/b12-9+
InChIKeyHPTHBWPGWPVOPG-FMIVXFBMSA-N
XLogP1.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid 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

ethyl (2Z)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 14864970
Ethyl (Z)-2-(1-methylcyclohex-1-yl)oxyimino-3-oxobutyrate
CID 14864969
(2Z)-2-(4-methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 21248820
(2E)-2-(1-bicyclo[2.2.2]octanyloxyimino)-3-oxobutanoic acid
CID 21248870
(2E)-2-(1-methylcyclopentyl)oxyimino-3-oxobutanoic acid
CID 21248873
(2Z)-2-[2-(4-methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid
CID 21248918
(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
CID 21248927
(2Z)-2-(2-methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 21248988
Ethyl 2-(1-methylcyclohexyl)oxyimino-3-oxobutanoate
CID 54323097
2-(1-Methylcycloheptyl)oxyimino-3-oxobutanoic acid
CID 56619821
2-(4-Methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 56620921
2-[2-(4-Methylcyclohexyl)propan-2-yloxyimino]-3-oxobutanoic acid
CID 56629725

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The IUPAC name of (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid (CID 21248833) is (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid is CC(=O)/C(=N\OC1(C)CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
The InChIKey is HPTHBWPGWPVOPG-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H17NO4/c1-8(13)9(10(14)15)12-16-11(2)6-4-3-5-7-11/h3-7H2,1-2H3,(H,14,15)/b12-9+.
What are the key properties of (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid?
(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 21248833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).