3-methylbutanoic acid

C10H20O4 — CID 20849036

IUPAC3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CC(C)CC(=O)O
InChIInChI=1S/2C5H10O2/c2*1-4(2)3-5(6)7/h2*4H,3H2,1-2H3,(H,6,7)
InChIKeyOXDRRSIWCCBLOE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.23
Rot. Bonds4

About 3-methylbutanoic acid

3-methylbutanoic acid (PubChem CID 20849036) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-methylbutanoic acid.

Molecular Properties

Compound Name3-methylbutanoic acid
PubChem CID20849036
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CC(C)CC(=O)O
InChIInChI=1S/2C5H10O2/c2*1-4(2)3-5(6)7/h2*4H,3H2,1-2H3,(H,6,7)
InChIKeyOXDRRSIWCCBLOE-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
hydrazine;3-methylbutanoic acid
CID 175217584
3-methylbutanoic acid;prop-2-enamide
CID 146306740
3-methylbutanoic acid;pentanoic acid
CID 87150377
bis(butane-1-thiol);bis(3-methylbutanoic acid)
CID 174258141
4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
CID 90459779
CID 90459779
strontium;hydride;3-methylpentanedioic acid
CID 173490798
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
acetic acid;butanoic acid;3-methylbutanoic acid;2-methylpropanoic acid;propanoic acid
CID 172836544

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoic acid?
The IUPAC name of 3-methylbutanoic acid (CID 20849036) is 3-methylbutanoic acid.
What is the SMILES notation for 3-methylbutanoic acid?
The canonical SMILES for 3-methylbutanoic acid is CC(C)CC(=O)O.CC(C)CC(=O)O.
What is the InChIKey of 3-methylbutanoic acid?
The InChIKey is OXDRRSIWCCBLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O2/c2*1-4(2)3-5(6)7/h2*4H,3H2,1-2H3,(H,6,7).
What are the key properties of 3-methylbutanoic acid?
3-methylbutanoic acid has a molecular weight of 204.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoic acid is sourced from PubChem (CID 20849036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).