2-methylbutanoate

C5H9O2- — CID 22253297

IUPAC2-methylbutanoate
SMILESCCC(C)C(=O)[O-]
InChIInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyWLAMNBDJUVNPJU-UHFFFAOYSA-M
MW101.12 g/mol
LogP-0.22
Rot. Bonds2

About 2-methylbutanoate

2-methylbutanoate (PubChem CID 22253297) has the molecular formula C5H9O2- and a molecular weight of 101.12 g/mol. Its IUPAC name is 2-methylbutanoate.

Molecular Properties

Compound Name2-methylbutanoate
PubChem CID22253297
Molecular FormulaC5H9O2-
Molecular Weight101.12 g/mol
Exact Mass101.06
IUPAC Name2-methylbutanoate
SMILESCCC(C)C(=O)[O-]
InChIInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyWLAMNBDJUVNPJU-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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Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoate?
The IUPAC name of 2-methylbutanoate (CID 22253297) is 2-methylbutanoate.
What is the SMILES notation for 2-methylbutanoate?
The canonical SMILES for 2-methylbutanoate is CCC(C)C(=O)[O-].
What is the InChIKey of 2-methylbutanoate?
The InChIKey is WLAMNBDJUVNPJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 2-methylbutanoate?
2-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 2-methylbutanoate is sourced from PubChem (CID 22253297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).