sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate

C16H26NNaO2 — CID 23693337

IUPACsodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate
SMILESCC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C16H27NO2.Na/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19;/h11-14H,5-9H2,1-4H3,(H,18,19);/q;+1/p-1
InChIKeyMQHRFSXFSWYJHL-UHFFFAOYSA-M
MW287.38 g/mol
LogP-0.24
Rot. Bonds5

About sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate

sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate (PubChem CID 23693337) has the molecular formula C16H26NNaO2 and a molecular weight of 287.38 g/mol. Its IUPAC name is sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate.

Molecular Properties

Compound Namesodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate
PubChem CID23693337
Molecular FormulaC16H26NNaO2
Molecular Weight287.38 g/mol
Exact Mass287.19
IUPAC Namesodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate
SMILESCC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C16H27NO2.Na/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19;/h11-14H,5-9H2,1-4H3,(H,18,19);/q;+1/p-1
InChIKeyMQHRFSXFSWYJHL-UHFFFAOYSA-M
XLogP-0.24
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate?
The IUPAC name of sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate (CID 23693337) is sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate.
What is the SMILES notation for sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate?
The canonical SMILES for sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate is CC1CCCC(C)(C)C1CCC(C#N)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate?
The InChIKey is MQHRFSXFSWYJHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27NO2.Na/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19;/h11-14H,5-9H2,1-4H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate?
sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate has a molecular weight of 287.38 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoate is sourced from PubChem (CID 23693337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).