methyl 2-butoxyimino-4-chloro-3-oxobutanoate

C9H14ClNO4 — CID 54532629

IUPACmethyl 2-butoxyimino-4-chloro-3-oxobutanoate
SMILESCCCCON=C(C(=O)CCl)C(=O)OC
InChIInChI=1S/C9H14ClNO4/c1-3-4-5-15-11-8(7(12)6-10)9(13)14-2/h3-6H2,1-2H3
InChIKeyYXOWNSMRRPYRSX-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.14
Rot. Bonds7

About methyl 2-butoxyimino-4-chloro-3-oxobutanoate

methyl 2-butoxyimino-4-chloro-3-oxobutanoate (PubChem CID 54532629) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is methyl 2-butoxyimino-4-chloro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-butoxyimino-4-chloro-3-oxobutanoate
PubChem CID54532629
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Namemethyl 2-butoxyimino-4-chloro-3-oxobutanoate
SMILESCCCCON=C(C(=O)CCl)C(=O)OC
InChIInChI=1S/C9H14ClNO4/c1-3-4-5-15-11-8(7(12)6-10)9(13)14-2/h3-6H2,1-2H3
InChIKeyYXOWNSMRRPYRSX-UHFFFAOYSA-N
XLogP1.14
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-oxo-2-propoxyiminobutanoate
CID 54254776
methyl 3-chloro-2-oxopropanoate
CID 12530121
cobalt;2-N,3-N-dibutoxybutane-2,3-diimine
CID 174757879
methyl 2-ethoxycarbonylimino-3-oxohexadecanoate
CID 123755498
(2E)-4-chloro-3-oxo-2-(2-oxopropoxyimino)butanoic acid
CID 91264155
methyl 2,3-dioxotetracosanoate
CID 174604559
N-(N'-butoxycarbamimidoyl)formamide
CID 135985100
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
methyl 4-butoxy-2-oxobut-3-enoate
CID 72805302
methyl (Z)-2-chloro-3-methylundec-2-enoate
CID 87935444
(2E)-2-butoxyiminoacetic acid
CID 88725483

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxyimino-4-chloro-3-oxobutanoate?
The IUPAC name of methyl 2-butoxyimino-4-chloro-3-oxobutanoate (CID 54532629) is methyl 2-butoxyimino-4-chloro-3-oxobutanoate.
What is the SMILES notation for methyl 2-butoxyimino-4-chloro-3-oxobutanoate?
The canonical SMILES for methyl 2-butoxyimino-4-chloro-3-oxobutanoate is CCCCON=C(C(=O)CCl)C(=O)OC.
What is the InChIKey of methyl 2-butoxyimino-4-chloro-3-oxobutanoate?
The InChIKey is YXOWNSMRRPYRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO4/c1-3-4-5-15-11-8(7(12)6-10)9(13)14-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-butoxyimino-4-chloro-3-oxobutanoate?
methyl 2-butoxyimino-4-chloro-3-oxobutanoate has a molecular weight of 235.67 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxyimino-4-chloro-3-oxobutanoate is sourced from PubChem (CID 54532629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).