methyl (2S)-2-methylbutanoate

C6H12O2 — CID 643001

IUPACmethyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC
InChIInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyOCWLYWIFNDCWRZ-YFKPBYRVSA-N
MW116.16 g/mol
LogP1.21
Rot. Bonds2

About methyl (2S)-2-methylbutanoate

methyl (2S)-2-methylbutanoate (PubChem CID 643001) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is methyl (2S)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methylbutanoate
PubChem CID643001
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namemethyl (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC
InChIInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyOCWLYWIFNDCWRZ-YFKPBYRVSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methylbutanoate?
The IUPAC name of methyl (2S)-2-methylbutanoate (CID 643001) is methyl (2S)-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-methylbutanoate?
The canonical SMILES for methyl (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-methylbutanoate?
The InChIKey is OCWLYWIFNDCWRZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-methylbutanoate?
methyl (2S)-2-methylbutanoate has a molecular weight of 116.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methylbutanoate is sourced from PubChem (CID 643001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).