methyl butanoate;2-methylbutanoic acid

C10H20O4 — CID 87240757

IUPACmethyl butanoate;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCCC(=O)OC
InChIInChI=1S/2C5H10O2/c1-3-4-5(6)7-2;1-3-4(2)5(6)7/h3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeySAWDWNGDUQSWAN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.08
Rot. Bonds4

About methyl butanoate;2-methylbutanoic acid

methyl butanoate;2-methylbutanoic acid (PubChem CID 87240757) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl butanoate;2-methylbutanoic acid.

Molecular Properties

Compound Namemethyl butanoate;2-methylbutanoic acid
PubChem CID87240757
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namemethyl butanoate;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCCC(=O)OC
InChIInChI=1S/2C5H10O2/c1-3-4-5(6)7-2;1-3-4(2)5(6)7/h3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeySAWDWNGDUQSWAN-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl butanoate;2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800
butan-2-ol;methyl butanoate;hydrochloride
CID 157406696
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
CID 171374935
CID 171374935
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
methyl octanoate;2-methyloctanoic acid
CID 160970117

Frequently Asked Questions

What is the IUPAC name of methyl butanoate;2-methylbutanoic acid?
The IUPAC name of methyl butanoate;2-methylbutanoic acid (CID 87240757) is methyl butanoate;2-methylbutanoic acid.
What is the SMILES notation for methyl butanoate;2-methylbutanoic acid?
The canonical SMILES for methyl butanoate;2-methylbutanoic acid is CCC(C)C(=O)O.CCCC(=O)OC.
What is the InChIKey of methyl butanoate;2-methylbutanoic acid?
The InChIKey is SAWDWNGDUQSWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O2/c1-3-4-5(6)7-2;1-3-4(2)5(6)7/h3-4H2,1-2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of methyl butanoate;2-methylbutanoic acid?
methyl butanoate;2-methylbutanoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butanoate;2-methylbutanoic acid is sourced from PubChem (CID 87240757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).