methyl 3-methylbutanoate;oxolane-3,4-diol

C10H20O5 — CID 157040371

IUPACmethyl 3-methylbutanoate;oxolane-3,4-diol
SMILESCOC(=O)CC(C)C.OC1COCC1O
InChIInChI=1S/C6H12O2.C4H8O3/c1-5(2)4-6(7)8-3;5-3-1-7-2-4(3)6/h5H,4H2,1-3H3;3-6H,1-2H2
InChIKeyFRGNVFBTFWWFDU-UHFFFAOYSA-N
MW220.26 g/mol
LogP-0.06
Rot. Bonds2

About methyl 3-methylbutanoate;oxolane-3,4-diol

methyl 3-methylbutanoate;oxolane-3,4-diol (PubChem CID 157040371) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is methyl 3-methylbutanoate;oxolane-3,4-diol.

Molecular Properties

Compound Namemethyl 3-methylbutanoate;oxolane-3,4-diol
PubChem CID157040371
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namemethyl 3-methylbutanoate;oxolane-3,4-diol
SMILESCOC(=O)CC(C)C.OC1COCC1O
InChIInChI=1S/C6H12O2.C4H8O3/c1-5(2)4-6(7)8-3;5-3-1-7-2-4(3)6/h5H,4H2,1-3H3;3-6H,1-2H2
InChIKeyFRGNVFBTFWWFDU-UHFFFAOYSA-N
XLogP-0.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
methyl 3-(oxetan-3-yl)-3-oxopropanoate
CID 137371745
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanoate
CID 104959277
methyl 3-cyclopropyl-3-methoxypropanoate
CID 10313241
(2S)-4-methoxy-4-oxo-2-[[4-(propylamino)oxolane-3-carbonyl]amino]butanoic acid
CID 66255034
1-[4-(ethylamino)oxolan-3-yl]-3-methylbutan-1-one
CID 116587978
methyl 3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butanoate
CID 66391355
methyl 3-(oxan-4-ylsulfanyl)butanoate
CID 62996938
bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
CID 87718355
methyl 3-(5-oxaspiro[3.5]nonan-8-ylamino)butanoate
CID 113357595

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbutanoate;oxolane-3,4-diol?
The IUPAC name of methyl 3-methylbutanoate;oxolane-3,4-diol (CID 157040371) is methyl 3-methylbutanoate;oxolane-3,4-diol.
What is the SMILES notation for methyl 3-methylbutanoate;oxolane-3,4-diol?
The canonical SMILES for methyl 3-methylbutanoate;oxolane-3,4-diol is COC(=O)CC(C)C.OC1COCC1O.
What is the InChIKey of methyl 3-methylbutanoate;oxolane-3,4-diol?
The InChIKey is FRGNVFBTFWWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H8O3/c1-5(2)4-6(7)8-3;5-3-1-7-2-4(3)6/h5H,4H2,1-3H3;3-6H,1-2H2.
What are the key properties of methyl 3-methylbutanoate;oxolane-3,4-diol?
methyl 3-methylbutanoate;oxolane-3,4-diol has a molecular weight of 220.26 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbutanoate;oxolane-3,4-diol is sourced from PubChem (CID 157040371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).