sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride

C10H19NaO4 — CID 175483775

IUPACsodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
SMILESCCCC(=O)OCOC(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C10H18O4.Na.H/c1-5-6-8(11)13-7-14-9(12)10(2,3)4;;/h5-7H2,1-4H3;;/q;+1;-1
InChIKeyGLYDEXAYYSCOBG-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.01
Rot. Bonds4

About sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride

sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride (PubChem CID 175483775) has the molecular formula C10H19NaO4 and a molecular weight of 226.25 g/mol. Its IUPAC name is sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride.

Molecular Properties

Compound Namesodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
PubChem CID175483775
Molecular FormulaC10H19NaO4
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC Namesodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
SMILESCCCC(=O)OCOC(=O)C(C)(C)C.[H-].[Na+]
InChIInChI=1S/C10H18O4.Na.H/c1-5-6-8(11)13-7-14-9(12)10(2,3)4;;/h5-7H2,1-4H3;;/q;+1;-1
InChIKeyGLYDEXAYYSCOBG-UHFFFAOYSA-N
XLogP-1.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
propoxymethyl 2,2-dimethylpropanoate
CID 89008018
ethyl butanoate;ethyl 2,2-dimethylpropanoate;ethyl propan-2-yl carbonate;methane
CID 157484734
aminooxymethyl 2,2-dimethylpropanoate;1,1-diethylhydrazine
CID 145424099
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
ethyl butanoate
CID 7762
sodium;butanoyl butanoate;hydride
CID 173362700
ethyl (1,2-13C2)butanoate
CID 157463359
methane;methoxymethyl butanoate
CID 159855538

Frequently Asked Questions

What is the IUPAC name of sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride?
The IUPAC name of sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride (CID 175483775) is sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride.
What is the SMILES notation for sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride?
The canonical SMILES for sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride is CCCC(=O)OCOC(=O)C(C)(C)C.[H-].[Na+].
What is the InChIKey of sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride?
The InChIKey is GLYDEXAYYSCOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.Na.H/c1-5-6-8(11)13-7-14-9(12)10(2,3)4;;/h5-7H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride?
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride has a molecular weight of 226.25 g/mol, XLogP of -1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride is sourced from PubChem (CID 175483775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).