methyl 3-methylbutanoate

C6H12O2 — CID 11160

IUPACmethyl 3-methylbutanoate
SMILESCOC(=O)CC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKeyOQAGVSWESNCJJT-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.21
Rot. Bonds2

About methyl 3-methylbutanoate

methyl 3-methylbutanoate (PubChem CID 11160) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is methyl 3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-methylbutanoate
PubChem CID11160
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namemethyl 3-methylbutanoate
SMILESCOC(=O)CC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKeyOQAGVSWESNCJJT-UHFFFAOYSA-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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Related Compounds

Isoamyl Acetate
CID 31276
Methyl butyrate
CID 12180
Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Ethyl isovalerate
CID 7945
2-Methylbutyl Acetate
CID 12209
Methyl 2-methylbutyrate
CID 13357
2-Methylbutyl isovalerate
CID 62445
Butyl isovalerate
CID 7981
Methyl isobutyrate
CID 11039
Propyl isovalerate
CID 11176
Isobutyl isovalerate
CID 11514

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbutanoate?
The IUPAC name of methyl 3-methylbutanoate (CID 11160) is methyl 3-methylbutanoate.
What is the SMILES notation for methyl 3-methylbutanoate?
The canonical SMILES for methyl 3-methylbutanoate is COC(=O)CC(C)C.
What is the InChIKey of methyl 3-methylbutanoate?
The InChIKey is OQAGVSWESNCJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3.
What are the key properties of methyl 3-methylbutanoate?
methyl 3-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 3-methylbutanoate is sourced from PubChem (CID 11160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).