sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate

C18H33NaO5 — CID 87881322

IUPACsodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[Na+]
InChIInChI=1S/C18H34O5.Na/c1-4-5-6-7-8-9-10-11-12-13-14-18(3,17(21)22)23-16(20)15(2)19;/h15,19H,4-14H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyJPFCEPMNRRWTQO-UHFFFAOYSA-M
MW352.45 g/mol
LogP-0.27
Rot. Bonds14

About sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate

sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate (PubChem CID 87881322) has the molecular formula C18H33NaO5 and a molecular weight of 352.45 g/mol. Its IUPAC name is sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate.

Molecular Properties

Compound Namesodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate
PubChem CID87881322
Molecular FormulaC18H33NaO5
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Namesodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[Na+]
InChIInChI=1S/C18H34O5.Na/c1-4-5-6-7-8-9-10-11-12-13-14-18(3,17(21)22)23-16(20)15(2)19;/h15,19H,4-14H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyJPFCEPMNRRWTQO-UHFFFAOYSA-M
XLogP-0.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(2-hydroxypropanoyloxy)-2-methyloctadecanoate
CID 87516250
2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
hexyl 2-hydroxypropanoate;2-hydroxy-2-methyloctanoic acid
CID 175941066
lithium;potassium;2-heptyl-2-propan-2-ylpropanedioate
CID 139411544
2-hexyl-2-methylpentadecanoate
CID 57350898
copper(1+);2,2-dimethylheptanoate
CID 159491834
2-(3-hydroxybutan-2-yloxy)-2-methyloctanoic acid
CID 103377742
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
9-octyloctadecan-9-yl acetate
CID 87256953
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
13-dodecylpentacosan-13-yl acetate
CID 57064481

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate?
The IUPAC name of sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate (CID 87881322) is sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate.
What is the SMILES notation for sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate?
The canonical SMILES for sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate is CCCCCCCCCCCCC(C)(OC(=O)C(C)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate?
The InChIKey is JPFCEPMNRRWTQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O5.Na/c1-4-5-6-7-8-9-10-11-12-13-14-18(3,17(21)22)23-16(20)15(2)19;/h15,19H,4-14H2,1-3H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate?
sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate has a molecular weight of 352.45 g/mol, XLogP of -0.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-hydroxypropanoyloxy)-2-methyltetradecanoate is sourced from PubChem (CID 87881322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).