sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate

C13H21NaO2 — CID 156501172

IUPACsodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate
SMILESO=C([O-])C1CC1CCCC1CCCCC1.[Na+]
InChIInChI=1S/C13H22O2.Na/c14-13(15)12-9-11(12)8-4-7-10-5-2-1-3-6-10;/h10-12H,1-9H2,(H,14,15);/q;+1/p-1
InChIKeyHKXPMMSUNCUATA-UHFFFAOYSA-M
MW232.30 g/mol
LogP-0.87
Rot. Bonds5

About sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate

sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate (PubChem CID 156501172) has the molecular formula C13H21NaO2 and a molecular weight of 232.30 g/mol. Its IUPAC name is sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate
PubChem CID156501172
Molecular FormulaC13H21NaO2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Namesodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate
SMILESO=C([O-])C1CC1CCCC1CCCCC1.[Na+]
InChIInChI=1S/C13H22O2.Na/c14-13(15)12-9-11(12)8-4-7-10-5-2-1-3-6-10;/h10-12H,1-9H2,(H,14,15);/q;+1/p-1
InChIKeyHKXPMMSUNCUATA-UHFFFAOYSA-M
XLogP-0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 101013497
3-cyclohexadecylpropylcyclohexadecane
CID 57270632
4-cyclohexylbutanoate;lead(2+)
CID 21118991
bis(4-cyclohexylbutanoate);iron(2+)
CID 22104083
3-cyclobutylpropylcyclohexane
CID 54165208
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
4-cyclohexylbutanoate;oxalic acid
CID 91198160
sodium 3-cyclopentylpropanoate
CID 162201470
4-cyclopentylbutylcyclohexane
CID 144547696
sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate
CID 86739208
carbonyl dichloride;pentylcyclohexane
CID 19977556

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate?
The IUPAC name of sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate (CID 156501172) is sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate.
What is the SMILES notation for sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate?
The canonical SMILES for sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate is O=C([O-])C1CC1CCCC1CCCCC1.[Na+].
What is the InChIKey of sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate?
The InChIKey is HKXPMMSUNCUATA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22O2.Na/c14-13(15)12-9-11(12)8-4-7-10-5-2-1-3-6-10;/h10-12H,1-9H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate?
sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate has a molecular weight of 232.30 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-cyclohexylpropyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 156501172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).