ethyl 3-methylbutanoate

C7H14O2 — CID 7945

IUPACethyl 3-methylbutanoate
SMILESCCOC(=O)CC(C)C
InChIInChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyPPXUHEORWJQRHJ-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.60
Rot. Bonds3

About ethyl 3-methylbutanoate

ethyl 3-methylbutanoate (PubChem CID 7945) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is ethyl 3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-methylbutanoate
PubChem CID7945
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Nameethyl 3-methylbutanoate
SMILESCCOC(=O)CC(C)C
InChIInChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyPPXUHEORWJQRHJ-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylbutanoate?
The IUPAC name of ethyl 3-methylbutanoate (CID 7945) is ethyl 3-methylbutanoate.
What is the SMILES notation for ethyl 3-methylbutanoate?
The canonical SMILES for ethyl 3-methylbutanoate is CCOC(=O)CC(C)C.
What is the InChIKey of ethyl 3-methylbutanoate?
The InChIKey is PPXUHEORWJQRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methylbutanoate?
ethyl 3-methylbutanoate has a molecular weight of 130.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbutanoate is sourced from PubChem (CID 7945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).