methyl 3-(hydroxyamino)-2,2-dimethylhexanoate

C9H19NO3 — CID 102082045

IUPACmethyl 3-(hydroxyamino)-2,2-dimethylhexanoate
SMILESCCCC(NO)C(C)(C)C(=O)OC
InChIInChI=1S/C9H19NO3/c1-5-6-7(10-12)9(2,3)8(11)13-4/h7,10,12H,5-6H2,1-4H3
InChIKeyWJGWDQSFBAGVOX-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-(hydroxyamino)-2,2-dimethylhexanoate

methyl 3-(hydroxyamino)-2,2-dimethylhexanoate (PubChem CID 102082045) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is methyl 3-(hydroxyamino)-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-(hydroxyamino)-2,2-dimethylhexanoate
PubChem CID102082045
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namemethyl 3-(hydroxyamino)-2,2-dimethylhexanoate
SMILESCCCC(NO)C(C)(C)C(=O)OC
InChIInChI=1S/C9H19NO3/c1-5-6-7(10-12)9(2,3)8(11)13-4/h7,10,12H,5-6H2,1-4H3
InChIKeyWJGWDQSFBAGVOX-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
methyl 3-(dimethylamino)-2,2-dimethylhexanoate
CID 116910329
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 3-(hydroxyamino)-2,2,4,4-tetramethylpentanoate
CID 16658549
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
CID 59124916
methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118204328
methyl (3R)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylundecanoate
CID 11405648
methyl 3-anilino-2,2-dimethyloctanoate
CID 11357898

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxyamino)-2,2-dimethylhexanoate?
The IUPAC name of methyl 3-(hydroxyamino)-2,2-dimethylhexanoate (CID 102082045) is methyl 3-(hydroxyamino)-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 3-(hydroxyamino)-2,2-dimethylhexanoate?
The canonical SMILES for methyl 3-(hydroxyamino)-2,2-dimethylhexanoate is CCCC(NO)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-(hydroxyamino)-2,2-dimethylhexanoate?
The InChIKey is WJGWDQSFBAGVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-5-6-7(10-12)9(2,3)8(11)13-4/h7,10,12H,5-6H2,1-4H3.
What are the key properties of methyl 3-(hydroxyamino)-2,2-dimethylhexanoate?
methyl 3-(hydroxyamino)-2,2-dimethylhexanoate has a molecular weight of 189.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxyamino)-2,2-dimethylhexanoate is sourced from PubChem (CID 102082045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).