sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

C7H11NaO3 — CID 23686973

IUPACsodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(CO)C1C(=O)[O-].[Na+]
InChIInChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZDUFOLBUBAHTJI-UHFFFAOYSA-M
MW166.15 g/mol
LogP-4.00
Rot. Bonds2

About sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23686973) has the molecular formula C7H11NaO3 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23686973
Molecular FormulaC7H11NaO3
Molecular Weight166.15 g/mol
Exact Mass166.06
IUPAC Namesodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(CO)C1C(=O)[O-].[Na+]
InChIInChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZDUFOLBUBAHTJI-UHFFFAOYSA-M
XLogP-4.00
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-4.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 23686973) is sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(CO)C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZDUFOLBUBAHTJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3.Na/c1-7(2)4(3-8)5(7)6(9)10;/h4-5,8H,3H2,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 166.15 g/mol, XLogP of -4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23686973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).