methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate

C8H15NO6 — CID 71409768

IUPACmethyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate
SMILESCOC(=O)C(CO)(CCC(C)O)[N+](=O)[O-]
InChIInChI=1S/C8H15NO6/c1-6(11)3-4-8(5-10,9(13)14)7(12)15-2/h6,10-11H,3-5H2,1-2H3
InChIKeyUZVHKUCZGCQRJU-UHFFFAOYSA-N
MW221.21 g/mol
LogP-0.67
Rot. Bonds6

About methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate

methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate (PubChem CID 71409768) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate
PubChem CID71409768
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Namemethyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate
SMILESCOC(=O)C(CO)(CCC(C)O)[N+](=O)[O-]
InChIInChI=1S/C8H15NO6/c1-6(11)3-4-8(5-10,9(13)14)7(12)15-2/h6,10-11H,3-5H2,1-2H3
InChIKeyUZVHKUCZGCQRJU-UHFFFAOYSA-N
XLogP-0.67
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 2-(hydroxymethyl)-2-nitrobutanedioate
CID 121221515
methyl 6-hydroxy-4-methyl-4-nitroheptanoate
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methyl 4-(hydroxymethyl)-4-nitro-5-oxoundecanoate
CID 71409769
benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
CID 102453906
dimethyl 2-fluoro-2-nitropropanedioate
CID 134986144
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
2-nitro-2-prop-1-en-2-ylpropane-1,3-diol
CID 102249478
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
dimethyl 4-nitro-4-propan-2-ylheptanedioate
CID 121016215
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate?
The IUPAC name of methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate (CID 71409768) is methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate.
What is the SMILES notation for methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate?
The canonical SMILES for methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate is COC(=O)C(CO)(CCC(C)O)[N+](=O)[O-].
What is the InChIKey of methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate?
The InChIKey is UZVHKUCZGCQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6/c1-6(11)3-4-8(5-10,9(13)14)7(12)15-2/h6,10-11H,3-5H2,1-2H3.
What are the key properties of methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate?
methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate has a molecular weight of 221.21 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-(hydroxymethyl)-2-nitrohexanoate is sourced from PubChem (CID 71409768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).