ethyl 3-methyl-4-oxooctanoate

C11H20O3 — CID 546068

IUPACethyl 3-methyl-4-oxooctanoate
SMILESCCCCC(=O)C(C)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-6-7-10(12)9(3)8-11(13)14-5-2/h9H,4-8H2,1-3H3
InChIKeyJKOKEWAMUXHEHR-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds7

About ethyl 3-methyl-4-oxooctanoate

ethyl 3-methyl-4-oxooctanoate (PubChem CID 546068) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxooctanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxooctanoate
PubChem CID546068
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 3-methyl-4-oxooctanoate
SMILESCCCCC(=O)C(C)CC(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-6-7-10(12)9(3)8-11(13)14-5-2/h9H,4-8H2,1-3H3
InChIKeyJKOKEWAMUXHEHR-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxooctanoate?
The IUPAC name of ethyl 3-methyl-4-oxooctanoate (CID 546068) is ethyl 3-methyl-4-oxooctanoate.
What is the SMILES notation for ethyl 3-methyl-4-oxooctanoate?
The canonical SMILES for ethyl 3-methyl-4-oxooctanoate is CCCCC(=O)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-methyl-4-oxooctanoate?
The InChIKey is JKOKEWAMUXHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-6-7-10(12)9(3)8-11(13)14-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-methyl-4-oxooctanoate?
ethyl 3-methyl-4-oxooctanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxooctanoate is sourced from PubChem (CID 546068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).