potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid

C9H16Cl2KNO8 — CID 157409840

IUPACpotassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
SMILESClCCl.O=C(O)CCCO[N+](=O)[O-].O=C([O-])CCCO.[K+]
InChIInChI=1S/C4H7NO5.C4H8O3.CH2Cl2.K/c6-4(7)2-1-3-10-5(8)9;5-3-1-2-4(6)7;2-1-3;/h1-3H2,(H,6,7);5H,1-3H2,(H,6,7);1H2;/q;;;+1/p-1
InChIKeyUHTITTWOWWZPDF-UHFFFAOYSA-M
MW376.23 g/mol
LogP-3.01
Rot. Bonds8

About potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid

potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid (PubChem CID 157409840) has the molecular formula C9H16Cl2KNO8 and a molecular weight of 376.23 g/mol. Its IUPAC name is potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid.

Molecular Properties

Compound Namepotassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
PubChem CID157409840
Molecular FormulaC9H16Cl2KNO8
Molecular Weight376.23 g/mol
Exact Mass374.99
IUPAC Namepotassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid
SMILESClCCl.O=C(O)CCCO[N+](=O)[O-].O=C([O-])CCCO.[K+]
InChIInChI=1S/C4H7NO5.C4H8O3.CH2Cl2.K/c6-4(7)2-1-3-10-5(8)9;5-3-1-2-4(6)7;2-1-3;/h1-3H2,(H,6,7);5H,1-3H2,(H,6,7);1H2;/q;;;+1/p-1
InChIKeyUHTITTWOWWZPDF-UHFFFAOYSA-M
XLogP-3.01
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 5-3.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-nitrooxyhexanoic acid;hydrochloride
CID 175070596
methane;11-nitrooxyundecanoic acid
CID 173491746
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
8-hydroxyoctyl nitrate
CID 146450783
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
hexanedioate;hexanedioic acid
CID 90469810
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958
4-hydroxybutanoic acid;yttrium
CID 58261226

Frequently Asked Questions

What is the IUPAC name of potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid?
The IUPAC name of potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid (CID 157409840) is potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid.
What is the SMILES notation for potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid?
The canonical SMILES for potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid is ClCCl.O=C(O)CCCO[N+](=O)[O-].O=C([O-])CCCO.[K+].
What is the InChIKey of potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid?
The InChIKey is UHTITTWOWWZPDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO5.C4H8O3.CH2Cl2.K/c6-4(7)2-1-3-10-5(8)9;5-3-1-2-4(6)7;2-1-3;/h1-3H2,(H,6,7);5H,1-3H2,(H,6,7);1H2;/q;;;+1/p-1.
What are the key properties of potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid?
potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid has a molecular weight of 376.23 g/mol, XLogP of -3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;dichloromethane;4-hydroxybutanoate;4-nitrooxybutanoic acid is sourced from PubChem (CID 157409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).