sodium 2-cyano-3,7,11-trimethyldodecanoate

C16H28NNaO2 — CID 23693335

IUPACsodium 2-cyano-3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)C(C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C16H29NO2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(11-17)16(18)19;/h12-15H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1
InChIKeyOIVXONWBZROVLK-UHFFFAOYSA-M
MW289.40 g/mol
LogP0.15
Rot. Bonds10

About sodium 2-cyano-3,7,11-trimethyldodecanoate

sodium 2-cyano-3,7,11-trimethyldodecanoate (PubChem CID 23693335) has the molecular formula C16H28NNaO2 and a molecular weight of 289.40 g/mol. Its IUPAC name is sodium 2-cyano-3,7,11-trimethyldodecanoate.

Molecular Properties

Compound Namesodium 2-cyano-3,7,11-trimethyldodecanoate
PubChem CID23693335
Molecular FormulaC16H28NNaO2
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Namesodium 2-cyano-3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)C(C#N)C(=O)[O-].[Na+]
InChIInChI=1S/C16H29NO2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(11-17)16(18)19;/h12-15H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1
InChIKeyOIVXONWBZROVLK-UHFFFAOYSA-M
XLogP0.15
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-cyano-3,7,11-trimethyldodecanoate?
The IUPAC name of sodium 2-cyano-3,7,11-trimethyldodecanoate (CID 23693335) is sodium 2-cyano-3,7,11-trimethyldodecanoate.
What is the SMILES notation for sodium 2-cyano-3,7,11-trimethyldodecanoate?
The canonical SMILES for sodium 2-cyano-3,7,11-trimethyldodecanoate is CC(C)CCCC(C)CCCC(C)C(C#N)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-cyano-3,7,11-trimethyldodecanoate?
The InChIKey is OIVXONWBZROVLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H29NO2.Na/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(11-17)16(18)19;/h12-15H,5-10H2,1-4H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-cyano-3,7,11-trimethyldodecanoate?
sodium 2-cyano-3,7,11-trimethyldodecanoate has a molecular weight of 289.40 g/mol, XLogP of 0.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyano-3,7,11-trimethyldodecanoate is sourced from PubChem (CID 23693335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).