sodium 2-hydroxycyclohexane-1-carboxylate

C7H11NaO3 — CID 24837048

IUPACsodium 2-hydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCCC1O.[Na+]
InChIInChI=1S/C7H12O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h5-6,8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeyJVRHYVLZEOWXTK-UHFFFAOYSA-M
MW166.15 g/mol
LogP-3.71
Rot. Bonds1

About sodium 2-hydroxycyclohexane-1-carboxylate

sodium 2-hydroxycyclohexane-1-carboxylate (PubChem CID 24837048) has the molecular formula C7H11NaO3 and a molecular weight of 166.15 g/mol. Its IUPAC name is sodium 2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-hydroxycyclohexane-1-carboxylate
PubChem CID24837048
Molecular FormulaC7H11NaO3
Molecular Weight166.15 g/mol
Exact Mass166.06
IUPAC Namesodium 2-hydroxycyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCCC1O.[Na+]
InChIInChI=1S/C7H12O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h5-6,8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeyJVRHYVLZEOWXTK-UHFFFAOYSA-M
XLogP-3.71
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-3.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of sodium 2-hydroxycyclohexane-1-carboxylate (CID 24837048) is sodium 2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for sodium 2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for sodium 2-hydroxycyclohexane-1-carboxylate is O=C([O-])C1CCCCC1O.[Na+].
What is the InChIKey of sodium 2-hydroxycyclohexane-1-carboxylate?
The InChIKey is JVRHYVLZEOWXTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h5-6,8H,1-4H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-hydroxycyclohexane-1-carboxylate?
sodium 2-hydroxycyclohexane-1-carboxylate has a molecular weight of 166.15 g/mol, XLogP of -3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 24837048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).