3-methylbutanoate

C5H9O2- — CID 3587356

IUPAC3-methylbutanoate
SMILESCC(C)CC(=O)[O-]
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyGWYFCOCPABKNJV-UHFFFAOYSA-M
MW101.12 g/mol
LogP-0.22
Rot. Bonds2

About 3-methylbutanoate

3-methylbutanoate (PubChem CID 3587356) has the molecular formula C5H9O2- and a molecular weight of 101.12 g/mol. Its IUPAC name is 3-methylbutanoate.

Molecular Properties

Compound Name3-methylbutanoate
PubChem CID3587356
Molecular FormulaC5H9O2-
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name3-methylbutanoate
SMILESCC(C)CC(=O)[O-]
InChIInChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyGWYFCOCPABKNJV-UHFFFAOYSA-M
XLogP-0.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isovaleric Acid
CID 10430
2-Methylbutanoic Acid
CID 8314
Ethyl isovalerate
CID 7945
Methyl 2-methylbutyrate
CID 13357
Methyl isovalerate
CID 11160
Ethyl 2-methylbutyrate
CID 24020
(S)-2-methylbutanoic acid
CID 448893
Isovaleric anhydride
CID 73847
Sodium 2,2-dimethylbutyrate
CID 53247304
(2R)-2-methylbutanoic acid
CID 6950479
Sodium Isovalerate
CID 23673832
2,3-Dimethylbutanoic acid
CID 26608

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoate?
The IUPAC name of 3-methylbutanoate (CID 3587356) is 3-methylbutanoate.
What is the SMILES notation for 3-methylbutanoate?
The canonical SMILES for 3-methylbutanoate is CC(C)CC(=O)[O-].
What is the InChIKey of 3-methylbutanoate?
The InChIKey is GWYFCOCPABKNJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 3-methylbutanoate?
3-methylbutanoate has a molecular weight of 101.12 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoate is sourced from PubChem (CID 3587356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).