sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate

C16H29NaO4 — CID 102005938

IUPACsodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCCCCC1OCC(C)(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C16H30O4.Na/c1-3-4-5-6-7-8-9-10-11-14-19-12-16(2,13-20-14)15(17)18;/h14H,3-13H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyMTRYEYFFJIAQSP-UHFFFAOYSA-M
MW308.39 g/mol
LogP-0.35
Rot. Bonds10

About sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate

sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 102005938) has the molecular formula C16H29NaO4 and a molecular weight of 308.39 g/mol. Its IUPAC name is sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namesodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
PubChem CID102005938
Molecular FormulaC16H29NaO4
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Namesodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate
SMILESCCCCCCCCCCC1OCC(C)(C(=O)[O-])CO1.[Na+]
InChIInChI=1S/C16H30O4.Na/c1-3-4-5-6-7-8-9-10-11-14-19-12-16(2,13-20-14)15(17)18;/h14H,3-13H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyMTRYEYFFJIAQSP-UHFFFAOYSA-M
XLogP-0.35
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078
dipotassium;2-propyl-1,3-dioxane-5,5-dicarboxylate
CID 168866248
(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 102103524
(3R)-8-undecyl-1,7,9-trioxaspiro[4.5]decane-3,4-diol
CID 155439167
3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
CID 15275207
2-hexyloxirane-2-carboxylate
CID 18406129
5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
CID 24727892
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
CID 14588439
sodium 4-pentylcyclohexane-1-carboxylate
CID 156501187
5-ethyl-2-propyl-1,3-dioxane-5-carboxylic acid
CID 14047275
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533

Frequently Asked Questions

What is the IUPAC name of sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate?
The IUPAC name of sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate (CID 102005938) is sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate is CCCCCCCCCCC1OCC(C)(C(=O)[O-])CO1.[Na+].
What is the InChIKey of sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate?
The InChIKey is MTRYEYFFJIAQSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O4.Na/c1-3-4-5-6-7-8-9-10-11-14-19-12-16(2,13-20-14)15(17)18;/h14H,3-13H2,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate?
sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 308.39 g/mol, XLogP of -0.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-decyl-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 102005938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).