3-hydroxy-5-methyl-6-nitrohexanoate

C7H12NO5- — CID 23345463

IUPAC3-hydroxy-5-methyl-6-nitrohexanoate
SMILESCC(CC(O)CC(=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-5(4-8(12)13)2-6(9)3-7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/p-1
InChIKeyQQSQPJZONJGTPJ-UHFFFAOYSA-M
MW190.17 g/mol
LogP-1.21
Rot. Bonds6

About 3-hydroxy-5-methyl-6-nitrohexanoate

3-hydroxy-5-methyl-6-nitrohexanoate (PubChem CID 23345463) has the molecular formula C7H12NO5- and a molecular weight of 190.17 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-6-nitrohexanoate.

Molecular Properties

Compound Name3-hydroxy-5-methyl-6-nitrohexanoate
PubChem CID23345463
Molecular FormulaC7H12NO5-
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name3-hydroxy-5-methyl-6-nitrohexanoate
SMILESCC(CC(O)CC(=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C7H13NO5/c1-5(4-8(12)13)2-6(9)3-7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/p-1
InChIKeyQQSQPJZONJGTPJ-UHFFFAOYSA-M
XLogP-1.21
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-1.21
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-6-nitrohexanoate?
The IUPAC name of 3-hydroxy-5-methyl-6-nitrohexanoate (CID 23345463) is 3-hydroxy-5-methyl-6-nitrohexanoate.
What is the SMILES notation for 3-hydroxy-5-methyl-6-nitrohexanoate?
The canonical SMILES for 3-hydroxy-5-methyl-6-nitrohexanoate is CC(CC(O)CC(=O)[O-])C[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-5-methyl-6-nitrohexanoate?
The InChIKey is QQSQPJZONJGTPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO5/c1-5(4-8(12)13)2-6(9)3-7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/p-1.
What are the key properties of 3-hydroxy-5-methyl-6-nitrohexanoate?
3-hydroxy-5-methyl-6-nitrohexanoate has a molecular weight of 190.17 g/mol, XLogP of -1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-6-nitrohexanoate is sourced from PubChem (CID 23345463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).