12-Methoxydodecanoate

HCID 1420

Notes Reactions

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Basic information

CAS: 92169-28-3
Standard SMILES: COCCCCCCCCCCCC(=O)O
InChIKey: OGLQEYICTWWJQB-UHFFFAOYSA-N
Molecular formula: C13H26O3
Average molar mass: 230.34 g/mol
Monoisotopic mass: 230.18819469

Names & identifiers

Preferred name: 12-Methoxydodecanoate
IUPAC: 12-methoxydodecanoic acid
English name: 12-Methoxydodecanoic acid
Molecular formula: C13H26O3
Molecular weight: 230.34

Names & synonyms

92169-28-312-MethoxydodecanoateDodecanoic acid, 12-methoxy-T5D2P5P2A8NSC-666070DTXSID20238909RefChem:78243DTXCID2016140012-methoxydodecanoic acid13-Oxatetradecanoic acid13-Oxamyristic acid12-methoxylauric acid

Show more names

12-methoxydodecanoic acid sodium

NSC66607012-METHOXYDODECANOICACID13-OxaMyrNSC 666070UNII-T5D2P5P2A812-(methoxy)dodecanoic acidCBiol_002026BSPBio_001323

Database identifiers

CAS: 92169-28-3
PubChem CID: 1420
DTXSID: DTXSID20238909
ChEMBL: CHEMBL1606365
ChEBI: CHEBI:232426
UNII: T5D2P5P2A8
Nikkaji: J588.031I

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 12
Heavy atoms: 16
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 45 · 45-46℃
Boiling point: 336.4 · 336.4±15.0 °C(Predicted)
Density: 0.943 · 0.943±0.06 g/cm3(Predicted)
solubility: 25 mg/ml · Soluble in ethanol or DMSO at 25mg/ml.
pka: 4.78 · 4.78±0.10(Predicted)
form: White to off-white solid.
FDA UNII: 5 D2P5P2A8 · T5D2P5P2A8
WGK Germany: 3 · 3

Safety & regulation

Safety data

wgk: 3

Chemistry & industry

Applications

Uses12-Methoxydodecanoic acid, a heteroatom-containing analog of myristic acid, possesses anti-viral activity against HIV, with an IC50 of 6.8 μM. 12-Methoxydodecanoic acid inhibits moloney murine leukemia virus (MoMLV)[1][2].