ethyl 2-methylpropanoate

C6H12O2 — CID 7342

IUPACethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C
InChIInChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChIKeyWDAXFOBOLVPGLV-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.21
Rot. Bonds2

About ethyl 2-methylpropanoate

ethyl 2-methylpropanoate (PubChem CID 7342) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is ethyl 2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-methylpropanoate
PubChem CID7342
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C
InChIInChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
InChIKeyWDAXFOBOLVPGLV-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Butyl propionate
CID 11529
Propyl Acetate
CID 7997
Isoamyl Acetate
CID 31276
Ethyl Propionate
CID 7749
Ethyl butyrate
CID 7762
Propyl propionate
CID 7803
Isobutyl Acetate
CID 8038
Ethyl isovalerate
CID 7945
2-Methylbutyl Acetate
CID 12209
Isobutyl isobutyrate
CID 7351
Isoamyl propionate
CID 7772
Isobutyl butyrate
CID 10885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpropanoate?
The IUPAC name of ethyl 2-methylpropanoate (CID 7342) is ethyl 2-methylpropanoate.
What is the SMILES notation for ethyl 2-methylpropanoate?
The canonical SMILES for ethyl 2-methylpropanoate is CCOC(=O)C(C)C.
What is the InChIKey of ethyl 2-methylpropanoate?
The InChIKey is WDAXFOBOLVPGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-methylpropanoate?
ethyl 2-methylpropanoate has a molecular weight of 116.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpropanoate is sourced from PubChem (CID 7342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).