4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid

C12H18BrNO4 — CID 173396172

IUPAC4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid
SMILESCCC(Br)C(=O)C(=NOC1CCCCC1)C(=O)O
InChIInChI=1S/C12H18BrNO4/c1-2-9(13)11(15)10(12(16)17)14-18-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAYQQJOMGQLNECM-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.52
Rot. Bonds6

About 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid

4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid (PubChem CID 173396172) has the molecular formula C12H18BrNO4 and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid.

Molecular Properties

Compound Name4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid
PubChem CID173396172
Molecular FormulaC12H18BrNO4
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid
SMILESCCC(Br)C(=O)C(=NOC1CCCCC1)C(=O)O
InChIInChI=1S/C12H18BrNO4/c1-2-9(13)11(15)10(12(16)17)14-18-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyAYQQJOMGQLNECM-UHFFFAOYSA-N
XLogP2.52
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

N-cyclohexyloxypropan-2-imine
CID 130635287
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
methyl 2-bromo-3-cyclobutyloxypropanoate
CID 81092556
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid
CID 173423435
ethoxycyclohexane;3-methyl-2-methylidenebutanoic acid
CID 67386497
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
2-cyclopentyloxyguanidine
CID 55290146
1-cyclohexyloxypropan-1-ol
CID 22483716
(2S)-3-cyclohexyloxy-2-(methylamino)propanoic acid
CID 177277401
(2S)-2-bromobutanamide
CID 51414846
2-bromobutanoic acid;hydrochloride
CID 87779370

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid?
The IUPAC name of 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid (CID 173396172) is 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid.
What is the SMILES notation for 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid?
The canonical SMILES for 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid is CCC(Br)C(=O)C(=NOC1CCCCC1)C(=O)O.
What is the InChIKey of 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid?
The InChIKey is AYQQJOMGQLNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4/c1-2-9(13)11(15)10(12(16)17)14-18-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid?
4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid has a molecular weight of 320.18 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclohexyloxyimino-3-oxohexanoic acid is sourced from PubChem (CID 173396172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).