methyl butanoate

C5H10O2 — CID 12180

IUPACmethyl butanoate
SMILESCCCC(=O)OC
InChIInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
MW102.13 g/mol
LogP0.96
Rot. Bonds2

About methyl butanoate

methyl butanoate (PubChem CID 12180) has the molecular formula C5H10O2 and a molecular weight of 102.13 g/mol. Its IUPAC name is methyl butanoate.

Molecular Properties

Compound Namemethyl butanoate
PubChem CID12180
Molecular FormulaC5H10O2
Molecular Weight102.13 g/mol
Exact Mass102.07
IUPAC Namemethyl butanoate
SMILESCCCC(=O)OC
InChIInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.13
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl butanoate?
The IUPAC name of methyl butanoate (CID 12180) is methyl butanoate.
What is the SMILES notation for methyl butanoate?
The canonical SMILES for methyl butanoate is CCCC(=O)OC.
What is the InChIKey of methyl butanoate?
The InChIKey is UUIQMZJEGPQKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3.
What are the key properties of methyl butanoate?
methyl butanoate has a molecular weight of 102.13 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butanoate is sourced from PubChem (CID 12180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).