tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid

C16H28O8 — CID 157094558

IUPACtert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid
SMILESCOC(CC(C)=O)C(=O)O.COC(CC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4.C6H10O4/c1-7(11)6-8(13-5)9(12)14-10(2,3)4;1-4(7)3-5(10-2)6(8)9/h8H,6H2,1-5H3;5H,3H2,1-2H3,(H,8,9)
InChIKeyAFBBZYLHQTWMMO-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.39
Rot. Bonds8

About tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid

tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid (PubChem CID 157094558) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid.

Molecular Properties

Compound Nametert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid
PubChem CID157094558
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid
SMILESCOC(CC(C)=O)C(=O)O.COC(CC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4.C6H10O4/c1-7(11)6-8(13-5)9(12)14-10(2,3)4;1-4(7)3-5(10-2)6(8)9/h8H,6H2,1-5H3;5H,3H2,1-2H3,(H,8,9)
InChIKeyAFBBZYLHQTWMMO-UHFFFAOYSA-N
XLogP1.39
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
[1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-2-yl] 2,6-dichlorobenzoate
CID 141060200
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196
3-[(3-amino-4,4-dimethylpentanoyl)amino]-2-methoxypropanoic acid
CID 106109020
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
CID 158917526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid?
The IUPAC name of tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid (CID 157094558) is tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid.
What is the SMILES notation for tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid?
The canonical SMILES for tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid is COC(CC(C)=O)C(=O)O.COC(CC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid?
The InChIKey is AFBBZYLHQTWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C6H10O4/c1-7(11)6-8(13-5)9(12)14-10(2,3)4;1-4(7)3-5(10-2)6(8)9/h8H,6H2,1-5H3;5H,3H2,1-2H3,(H,8,9).
What are the key properties of tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid?
tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid has a molecular weight of 348.39 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid is sourced from PubChem (CID 157094558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).