methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate

C9H17NO3 — CID 18370751

IUPACmethyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate
SMILESCOC(=O)/C(CCC(C)(C)C)=N\O
InChIInChI=1S/C9H17NO3/c1-9(2,3)6-5-7(10-12)8(11)13-4/h12H,5-6H2,1-4H3/b10-7-
InChIKeyMAOWBQDJFZQDHS-YFHOEESVSA-N
MW187.24 g/mol
LogP1.82
Rot. Bonds3

About methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate

methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate (PubChem CID 18370751) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate
PubChem CID18370751
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate
SMILESCOC(=O)/C(CCC(C)(C)C)=N\O
InChIInChI=1S/C9H17NO3/c1-9(2,3)6-5-7(10-12)8(11)13-4/h12H,5-6H2,1-4H3/b10-7-
InChIKeyMAOWBQDJFZQDHS-YFHOEESVSA-N
XLogP1.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate?
The IUPAC name of methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate (CID 18370751) is methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate.
What is the SMILES notation for methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate?
The canonical SMILES for methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate is COC(=O)/C(CCC(C)(C)C)=N\O.
What is the InChIKey of methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate?
The InChIKey is MAOWBQDJFZQDHS-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)6-5-7(10-12)8(11)13-4/h12H,5-6H2,1-4H3/b10-7-.
What are the key properties of methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate?
methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate has a molecular weight of 187.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-hydroxyimino-5,5-dimethylhexanoate is sourced from PubChem (CID 18370751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).