sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate

C10H15NaO4 — CID 23674493

IUPACsodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C(=O)O)C1(C)C.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyLHEJHRZSOXHWDV-UHFFFAOYSA-M
MW222.22 g/mol
LogP-2.73
Rot. Bonds2

About sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate

sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 23674493) has the molecular formula C10H15NaO4 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID23674493
Molecular FormulaC10H15NaO4
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Namesodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C(=O)O)C1(C)C.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+1/p-1
InChIKeyLHEJHRZSOXHWDV-UHFFFAOYSA-M
XLogP-2.73
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate (CID 23674493) is sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate is CC1(C(=O)[O-])CCC(C(=O)O)C1(C)C.[Na+].
What is the InChIKey of sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is LHEJHRZSOXHWDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4.Na/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate?
sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 222.22 g/mol, XLogP of -2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 23674493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).