CAS 905302-44-5 17-(tert-Butoxy)-17-oxoheptadecanoic acid (HCID 58079486)

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Basic information

CAS: 905302-44-5
Standard SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCC(=O)O
InChIKey: KCUYTEIVSXQFKX-UHFFFAOYSA-N
Molecular formula: C21H40O4
Average molar mass: 356.5 g/mol
Monoisotopic mass: 356.29265976

Names & identifiers

Preferred name: 17-(tert-Butoxy)-17-oxoheptadecanoic acid
IUPAC: 17-[(2-methylpropan-2-yl)oxy]-17-oxoheptadecanoic acid
English name: Heptadecanedioic acid mono-tert-butyl ester
Molecular formula: C21H40O4
Molecular weight: 356.54

Names & synonyms

905302-44-517-(tert-Butoxy)-17-oxoheptadecanoic acidHeptadecanedioic acid mono-tert-butyl esterHeptadecanedioic acid, mono(1,1-dimethylethyl) ester (9CI)MFCD30737822Heptadecanedioic acid 1-tert-butyl esterSCHEMBL557403orb317664517-[(2-methylpropan-2-yl)oxy]-17-oxoheptadecanoic acidKCUYTEIVSXQFKX-UHFFFAOYSA-NDTXSID701280359AKOS037649409

Show more names

Boc-C15-COOHHeptadecanedioic acid, 1-(1,1-dimethylethyl) ester

1-(1,1-Dimethylethyl) heptadecanedioate17-tert-Butoxy-17-oxoheptadecanoic acidBS-18228SY35840717-tert-butoxy-17-oxo-heptadecanoic acidCS-0162589D80457F693323

Database identifiers

CAS: 905302-44-5
PubChem CID: 58079486
DTXSID: DTXSID701280359

Properties

Computed structural properties

XLogP: 7.2
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 18
Heavy atoms: 25
Formal charge: 0
Complexity: 344

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid
InChI: InChI=1S/C21H40O4/c1-21(2,3)25-20(24)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(22)23/h4-18H2,1-3H3,(H,22,23)
InChIKey: KCUYTEIVSXQFKX-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CCCCCCCCCCCCCCCC(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338