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

C8H11NaO4 — CID 170695891

IUPACsodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(CC(=O)O)C1C(=O)[O-].[Na+]
InChIInChI=1S/C8H12O4.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyBKVLQZMJCHWADQ-UHFFFAOYSA-M
MW194.16 g/mol
LogP-3.51
Rot. Bonds3

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

sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 170695891) has the molecular formula C8H11NaO4 and a molecular weight of 194.16 g/mol. Its IUPAC name is sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID170695891
Molecular FormulaC8H11NaO4
Molecular Weight194.16 g/mol
Exact Mass194.06
IUPAC Namesodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(CC(=O)O)C1C(=O)[O-].[Na+]
InChIInChI=1S/C8H12O4.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyBKVLQZMJCHWADQ-UHFFFAOYSA-M
XLogP-3.51
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-3.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 170695891) is sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(CC(=O)O)C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BKVLQZMJCHWADQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4.Na/c1-8(2)4(3-5(9)10)6(8)7(11)12;/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate?
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 194.16 g/mol, XLogP of -3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 170695891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).