methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate

C13H26O4 — CID 54322958

IUPACmethyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C.COC(=O)C(C)C(C)C
InChIInChI=1S/C7H14O2.C6H12O2/c1-5(2)6(3)7(8)9-4;1-6(2,3)5(7)8-4/h5-6H,1-4H3;1-4H3
InChIKeySSXOLXAIFMGDHQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.66
Rot. Bonds2

About methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate

methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate (PubChem CID 54322958) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
PubChem CID54322958
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namemethyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C.COC(=O)C(C)C(C)C
InChIInChI=1S/C7H14O2.C6H12O2/c1-5(2)6(3)7(8)9-4;1-6(2,3)5(7)8-4/h5-6H,1-4H3;1-4H3
InChIKeySSXOLXAIFMGDHQ-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane
CID 158589835
methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
CID 87522003
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
methane;methyl acetate;methyl 2,2-dimethylpropanoate;methyl 2-methylpropanoate;methyl propanoate
CID 159885466
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl (3R)-3-amino-2,2,4-trimethylpentanoate;hydrochloride
CID 146049302
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
methyl 2-methyl-2-(3-methylbutan-2-ylamino)propanoate
CID 43726051
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate?
The IUPAC name of methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate (CID 54322958) is methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate.
What is the SMILES notation for methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate?
The canonical SMILES for methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate is COC(=O)C(C)(C)C.COC(=O)C(C)C(C)C.
What is the InChIKey of methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate?
The InChIKey is SSXOLXAIFMGDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H12O2/c1-5(2)6(3)7(8)9-4;1-6(2,3)5(7)8-4/h5-6H,1-4H3;1-4H3.
What are the key properties of methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate?
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate has a molecular weight of 246.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).