sodium;1-dimethylphosphoryloxyheptan-2-one;hydride

C9H20NaO3P — CID 173438171

IUPACsodium;1-dimethylphosphoryloxyheptan-2-one;hydride
SMILESCCCCCC(=O)COP(C)(C)=O.[H-].[Na+]
InChIInChI=1S/C9H19O3P.Na.H/c1-4-5-6-7-9(10)8-12-13(2,3)11;;/h4-8H2,1-3H3;;/q;+1;-1
InChIKeyYALMBXPJAGZCKD-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.19
Rot. Bonds7

About sodium;1-dimethylphosphoryloxyheptan-2-one;hydride

sodium;1-dimethylphosphoryloxyheptan-2-one;hydride (PubChem CID 173438171) has the molecular formula C9H20NaO3P and a molecular weight of 230.22 g/mol. Its IUPAC name is sodium;1-dimethylphosphoryloxyheptan-2-one;hydride.

Molecular Properties

Compound Namesodium;1-dimethylphosphoryloxyheptan-2-one;hydride
PubChem CID173438171
Molecular FormulaC9H20NaO3P
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Namesodium;1-dimethylphosphoryloxyheptan-2-one;hydride
SMILESCCCCCC(=O)COP(C)(C)=O.[H-].[Na+]
InChIInChI=1S/C9H19O3P.Na.H/c1-4-5-6-7-9(10)8-12-13(2,3)11;;/h4-8H2,1-3H3;;/q;+1;-1
InChIKeyYALMBXPJAGZCKD-UHFFFAOYSA-N
XLogP-0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxoheptyl hydrogen phosphate
CID 88779636
1-methoxydecan-2-one
CID 10352423
1-ethoxyhexadecan-2-one
CID 58991968
ethene;tridecan-7-one
CID 159715360
pentacosan-7-one
CID 54551687
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
1-hexoxyundecan-2-one
CID 57063853

Frequently Asked Questions

What is the IUPAC name of sodium;1-dimethylphosphoryloxyheptan-2-one;hydride?
The IUPAC name of sodium;1-dimethylphosphoryloxyheptan-2-one;hydride (CID 173438171) is sodium;1-dimethylphosphoryloxyheptan-2-one;hydride.
What is the SMILES notation for sodium;1-dimethylphosphoryloxyheptan-2-one;hydride?
The canonical SMILES for sodium;1-dimethylphosphoryloxyheptan-2-one;hydride is CCCCCC(=O)COP(C)(C)=O.[H-].[Na+].
What is the InChIKey of sodium;1-dimethylphosphoryloxyheptan-2-one;hydride?
The InChIKey is YALMBXPJAGZCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O3P.Na.H/c1-4-5-6-7-9(10)8-12-13(2,3)11;;/h4-8H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;1-dimethylphosphoryloxyheptan-2-one;hydride?
sodium;1-dimethylphosphoryloxyheptan-2-one;hydride has a molecular weight of 230.22 g/mol, XLogP of -0.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-dimethylphosphoryloxyheptan-2-one;hydride is sourced from PubChem (CID 173438171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).