methyl 4-hydroxy-3-nitrohexanoate

C7H13NO5 — CID 146163603

IUPACmethyl 4-hydroxy-3-nitrohexanoate
SMILESCCC(O)C(CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-3-6(9)5(8(11)12)4-7(10)13-2/h5-6,9H,3-4H2,1-2H3
InChIKeyLTNSEIUOLBTTSU-UHFFFAOYSA-N
MW191.18 g/mol
LogP-0.03
Rot. Bonds5

About methyl 4-hydroxy-3-nitrohexanoate

methyl 4-hydroxy-3-nitrohexanoate (PubChem CID 146163603) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is methyl 4-hydroxy-3-nitrohexanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-nitrohexanoate
PubChem CID146163603
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Namemethyl 4-hydroxy-3-nitrohexanoate
SMILESCCC(O)C(CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-3-6(9)5(8(11)12)4-7(10)13-2/h5-6,9H,3-4H2,1-2H3
InChIKeyLTNSEIUOLBTTSU-UHFFFAOYSA-N
XLogP-0.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
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CID 134943206
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
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2-ethyl-4-methoxy-4-oxobutanoate
CID 19842564
methyl 3-fluoro-4-nitrobutanoate
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N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
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CID 158850250

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-nitrohexanoate?
The IUPAC name of methyl 4-hydroxy-3-nitrohexanoate (CID 146163603) is methyl 4-hydroxy-3-nitrohexanoate.
What is the SMILES notation for methyl 4-hydroxy-3-nitrohexanoate?
The canonical SMILES for methyl 4-hydroxy-3-nitrohexanoate is CCC(O)C(CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-hydroxy-3-nitrohexanoate?
The InChIKey is LTNSEIUOLBTTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-3-6(9)5(8(11)12)4-7(10)13-2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-nitrohexanoate?
methyl 4-hydroxy-3-nitrohexanoate has a molecular weight of 191.18 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-nitrohexanoate is sourced from PubChem (CID 146163603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).