sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate

C12H19NaO3 — CID 86739208

IUPACsodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCC2CCCCC2)CO1.[Na+]
InChIInChI=1S/C12H20O3.Na/c13-11(14)12(9-15-12)8-4-7-10-5-2-1-3-6-10;/h10H,1-9H2,(H,13,14);/q;+1/p-1
InChIKeyLFANBOPIMRFISD-UHFFFAOYSA-M
MW234.27 g/mol
LogP-1.74
Rot. Bonds5

About sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate

sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate (PubChem CID 86739208) has the molecular formula C12H19NaO3 and a molecular weight of 234.27 g/mol. Its IUPAC name is sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate
PubChem CID86739208
Molecular FormulaC12H19NaO3
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Namesodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCC2CCCCC2)CO1.[Na+]
InChIInChI=1S/C12H20O3.Na/c13-11(14)12(9-15-12)8-4-7-10-5-2-1-3-6-10;/h10H,1-9H2,(H,13,14);/q;+1/p-1
InChIKeyLFANBOPIMRFISD-UHFFFAOYSA-M
XLogP-1.74
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium 5-cyclohexylpentanoate
CID 101013497
2-hexyloxirane-2-carboxylate
CID 18406129
4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
4-cyclohexylbutanoate;oxalic acid
CID 91198160
sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate
CID 156501172
ethyl 2-[4-(2-cyclopentylethoxy)butyl]oxirane-2-carboxylate
CID 54126467
[2-(3-cyclopentylpropyl)oxiran-2-yl] ethyl carbonate
CID 88709119
sodium 3-cyclopentylpropanoate
CID 162201470
4-cyclopentylbutylcyclohexane
CID 144547696

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate?
The IUPAC name of sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate (CID 86739208) is sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate?
The canonical SMILES for sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate is O=C([O-])C1(CCCC2CCCCC2)CO1.[Na+].
What is the InChIKey of sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate?
The InChIKey is LFANBOPIMRFISD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O3.Na/c13-11(14)12(9-15-12)8-4-7-10-5-2-1-3-6-10;/h10H,1-9H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate?
sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate has a molecular weight of 234.27 g/mol, XLogP of -1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate is sourced from PubChem (CID 86739208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).