methyl 2-ethyl-4,7-dioxooctanoate

C11H18O4 — CID 538695

IUPACmethyl 2-ethyl-4,7-dioxooctanoate
SMILESCCC(CC(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-9(11(14)15-3)7-10(13)6-5-8(2)12/h9H,4-7H2,1-3H3
InChIKeyPFXWTJHJWFZKJK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds7

About methyl 2-ethyl-4,7-dioxooctanoate

methyl 2-ethyl-4,7-dioxooctanoate (PubChem CID 538695) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 2-ethyl-4,7-dioxooctanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4,7-dioxooctanoate
PubChem CID538695
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 2-ethyl-4,7-dioxooctanoate
SMILESCCC(CC(=O)CCC(C)=O)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-9(11(14)15-3)7-10(13)6-5-8(2)12/h9H,4-7H2,1-3H3
InChIKeyPFXWTJHJWFZKJK-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4,7-dioxooctanoate?
The IUPAC name of methyl 2-ethyl-4,7-dioxooctanoate (CID 538695) is methyl 2-ethyl-4,7-dioxooctanoate.
What is the SMILES notation for methyl 2-ethyl-4,7-dioxooctanoate?
The canonical SMILES for methyl 2-ethyl-4,7-dioxooctanoate is CCC(CC(=O)CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4,7-dioxooctanoate?
The InChIKey is PFXWTJHJWFZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-9(11(14)15-3)7-10(13)6-5-8(2)12/h9H,4-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-4,7-dioxooctanoate?
methyl 2-ethyl-4,7-dioxooctanoate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4,7-dioxooctanoate is sourced from PubChem (CID 538695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).