sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate

C10H17NaO3 — CID 23681626

IUPACsodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate
SMILESCC(O)CC1(C(=O)[O-])CCCCC1.[Na+]
InChIInChI=1S/C10H18O3.Na/c1-8(11)7-10(9(12)13)5-3-2-4-6-10;/h8,11H,2-7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyUNINIFVJWXEDAX-UHFFFAOYSA-M
MW208.23 g/mol
LogP-2.54
Rot. Bonds3

About sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate

sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate (PubChem CID 23681626) has the molecular formula C10H17NaO3 and a molecular weight of 208.23 g/mol. Its IUPAC name is sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate
PubChem CID23681626
Molecular FormulaC10H17NaO3
Molecular Weight208.23 g/mol
Exact Mass208.11
IUPAC Namesodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate
SMILESCC(O)CC1(C(=O)[O-])CCCCC1.[Na+]
InChIInChI=1S/C10H18O3.Na/c1-8(11)7-10(9(12)13)5-3-2-4-6-10;/h8,11H,2-7H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyUNINIFVJWXEDAX-UHFFFAOYSA-M
XLogP-2.54
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate?
The IUPAC name of sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate (CID 23681626) is sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate?
The canonical SMILES for sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate is CC(O)CC1(C(=O)[O-])CCCCC1.[Na+].
What is the InChIKey of sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate?
The InChIKey is UNINIFVJWXEDAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3.Na/c1-8(11)7-10(9(12)13)5-3-2-4-6-10;/h8,11H,2-7H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate?
sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate has a molecular weight of 208.23 g/mol, XLogP of -2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-hydroxypropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23681626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).