sodium 5-cyclohexylpentanoate

C11H19NaO2 — CID 101013497

IUPACsodium 5-cyclohexylpentanoate
SMILESO=C([O-])CCCCC1CCCCC1.[Na+]
InChIInChI=1S/C11H20O2.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;/h10H,1-9H2,(H,12,13);/q;+1/p-1
InChIKeyAVLWCVAOCNUJGQ-UHFFFAOYSA-M
MW206.26 g/mol
LogP-1.12
Rot. Bonds5

About sodium 5-cyclohexylpentanoate

sodium 5-cyclohexylpentanoate (PubChem CID 101013497) has the molecular formula C11H19NaO2 and a molecular weight of 206.26 g/mol. Its IUPAC name is sodium 5-cyclohexylpentanoate.

Molecular Properties

Compound Namesodium 5-cyclohexylpentanoate
PubChem CID101013497
Molecular FormulaC11H19NaO2
Molecular Weight206.26 g/mol
Exact Mass206.13
IUPAC Namesodium 5-cyclohexylpentanoate
SMILESO=C([O-])CCCCC1CCCCC1.[Na+]
InChIInChI=1S/C11H20O2.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;/h10H,1-9H2,(H,12,13);/q;+1/p-1
InChIKeyAVLWCVAOCNUJGQ-UHFFFAOYSA-M
XLogP-1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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 3-cyclopentylpropanoate
CID 162201470
18-cyclohexyloctadecanamide
CID 70490920
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
4-cyclopentylbutylcyclohexane
CID 144547696

Frequently Asked Questions

What is the IUPAC name of sodium 5-cyclohexylpentanoate?
The IUPAC name of sodium 5-cyclohexylpentanoate (CID 101013497) is sodium 5-cyclohexylpentanoate.
What is the SMILES notation for sodium 5-cyclohexylpentanoate?
The canonical SMILES for sodium 5-cyclohexylpentanoate is O=C([O-])CCCCC1CCCCC1.[Na+].
What is the InChIKey of sodium 5-cyclohexylpentanoate?
The InChIKey is AVLWCVAOCNUJGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O2.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;/h10H,1-9H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 5-cyclohexylpentanoate?
sodium 5-cyclohexylpentanoate has a molecular weight of 206.26 g/mol, XLogP of -1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyclohexylpentanoate is sourced from PubChem (CID 101013497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).