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

C12H19NO4 — CID 21248927

IUPAC(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCCCC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-9(14)10(11(15)16)13-17-12(2)7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,15,16)/b13-10+
InChIKeyOZEXCNDODJDSIR-JLHYYAGUSA-N
MW241.29 g/mol
LogP2.15
Rot. Bonds4

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

(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid (PubChem CID 21248927) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
PubChem CID21248927
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid
SMILESCC(=O)/C(=N\OC1(C)CCCCCC1)C(=O)O
InChIInChI=1S/C12H19NO4/c1-9(14)10(11(15)16)13-17-12(2)7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,15,16)/b13-10+
InChIKeyOZEXCNDODJDSIR-JLHYYAGUSA-N
XLogP2.15
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.15
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'}

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Related Compounds

(2E)-2-(1-methylcyclohexyl)oxyimino-3-oxobutanoic acid
CID 21248833
3-amino-2-(1-methylcyclopentyl)oxyimino-3-oxopropanoic acid
CID 173391930
2-(1-adamantyloxyimino)-3-oxobutanoic acid
CID 56607949
2-(4-chlorophenyl)-2-(1-methylcyclopentyl)oxyiminoacetic acid
CID 57137634
bis(1-methylcyclohexyl) oxalate
CID 154101354
(1-methylcyclohexyl) acetate;propane
CID 143035856
2-[(1R,2R)-2-methylcyclohexyl]oxyimino-3-oxobutanoic acid
CID 56636525
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
2-(2-fluorocyclohexyl)oxyimino-3-oxobutanoic acid
CID 173395959
2-methylimino-3-oxobutanoic acid
CID 58637224
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
(E)-2-(1-methylcyclohexyl)but-2-enoic acid
CID 154963358

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid?
The IUPAC name of (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid (CID 21248927) is (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid?
The canonical SMILES for (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid is CC(=O)/C(=N\OC1(C)CCCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid?
The InChIKey is OZEXCNDODJDSIR-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(14)10(11(15)16)13-17-12(2)7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,15,16)/b13-10+.
What are the key properties of (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid?
(2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-methylcycloheptyl)oxyimino-3-oxobutanoic acid is sourced from PubChem (CID 21248927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).