2-methylbutanoate

C10H18O4-2 — CID 91073357

IUPAC2-methylbutanoate
SMILESCCC(C)C(=O)[O-].CCC(C)C(=O)[O-]
InChIInChI=1S/2C5H10O2/c2*1-3-4(2)5(6)7/h2*4H,3H2,1-2H3,(H,6,7)/p-2
InChIKeyAJPJJICZVBGWEX-UHFFFAOYSA-L
MW202.25 g/mol
LogP-0.44
Rot. Bonds4

About 2-methylbutanoate

2-methylbutanoate (PubChem CID 91073357) has the molecular formula C10H18O4-2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-methylbutanoate.

Molecular Properties

Compound Name2-methylbutanoate
PubChem CID91073357
Molecular FormulaC10H18O4-2
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-methylbutanoate
SMILESCCC(C)C(=O)[O-].CCC(C)C(=O)[O-]
InChIInChI=1S/2C5H10O2/c2*1-3-4(2)5(6)7/h2*4H,3H2,1-2H3,(H,6,7)/p-2
InChIKeyAJPJJICZVBGWEX-UHFFFAOYSA-L
XLogP-0.44
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoate?
The IUPAC name of 2-methylbutanoate (CID 91073357) is 2-methylbutanoate.
What is the SMILES notation for 2-methylbutanoate?
The canonical SMILES for 2-methylbutanoate is CCC(C)C(=O)[O-].CCC(C)C(=O)[O-].
What is the InChIKey of 2-methylbutanoate?
The InChIKey is AJPJJICZVBGWEX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H10O2/c2*1-3-4(2)5(6)7/h2*4H,3H2,1-2H3,(H,6,7)/p-2.
What are the key properties of 2-methylbutanoate?
2-methylbutanoate has a molecular weight of 202.25 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanoate is sourced from PubChem (CID 91073357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).