sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid

C7H12NaO3+ — CID 54606526

IUPACsodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid
SMILESCC(C)C1(C)OC1C(=O)O.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-4(2)7(3)5(10-7)6(8)9;/h4-5H,1-3H3,(H,8,9);/q;+1
InChIKeyDIRLUZJILSHYAT-UHFFFAOYSA-N
MW167.16 g/mol
LogP-2.11
Rot. Bonds2

About sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid

sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid (PubChem CID 54606526) has the molecular formula C7H12NaO3+ and a molecular weight of 167.16 g/mol. Its IUPAC name is sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid.

Molecular Properties

Compound Namesodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid
PubChem CID54606526
Molecular FormulaC7H12NaO3+
Molecular Weight167.16 g/mol
Exact Mass167.07
IUPAC Namesodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid
SMILESCC(C)C1(C)OC1C(=O)O.[Na+]
InChIInChI=1S/C7H12O3.Na/c1-4(2)7(3)5(10-7)6(8)9;/h4-5H,1-3H3,(H,8,9);/q;+1
InChIKeyDIRLUZJILSHYAT-UHFFFAOYSA-N
XLogP-2.11
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid?
The IUPAC name of sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid (CID 54606526) is sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid.
What is the SMILES notation for sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid?
The canonical SMILES for sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid is CC(C)C1(C)OC1C(=O)O.[Na+].
What is the InChIKey of sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid?
The InChIKey is DIRLUZJILSHYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.Na/c1-4(2)7(3)5(10-7)6(8)9;/h4-5H,1-3H3,(H,8,9);/q;+1.
What are the key properties of sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid?
sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of -2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-3-propan-2-yloxirane-2-carboxylic acid is sourced from PubChem (CID 54606526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).