ethyl 5-ethyl-5-methoxy-4-oxoheptanoate

C12H22O4 — CID 116774872

IUPACethyl 5-ethyl-5-methoxy-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)(CC)OC
InChIInChI=1S/C12H22O4/c1-5-12(6-2,15-4)10(13)8-9-11(14)16-7-3/h5-9H2,1-4H3
InChIKeyCOUYCUTWFDVJQZ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.10
Rot. Bonds8

About ethyl 5-ethyl-5-methoxy-4-oxoheptanoate

ethyl 5-ethyl-5-methoxy-4-oxoheptanoate (PubChem CID 116774872) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 5-ethyl-5-methoxy-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-ethyl-5-methoxy-4-oxoheptanoate
PubChem CID116774872
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 5-ethyl-5-methoxy-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)(CC)OC
InChIInChI=1S/C12H22O4/c1-5-12(6-2,15-4)10(13)8-9-11(14)16-7-3/h5-9H2,1-4H3
InChIKeyCOUYCUTWFDVJQZ-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-ethyl 1-O-methyl butanedioate
CID 522068
4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one
CID 116747674
diethyl 4-ethylideneheptanedioate
CID 52912519
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
3-ethoxycarbonyl-3-methoxypentanoic acid
CID 118610918
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 5-ethyl-4-oxo-5-phenylheptanoate
CID 66323607
ethyl 3-(1,2,4-triazol-4-yl)propanoate
CID 101010858
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-5-methoxy-4-oxoheptanoate?
The IUPAC name of ethyl 5-ethyl-5-methoxy-4-oxoheptanoate (CID 116774872) is ethyl 5-ethyl-5-methoxy-4-oxoheptanoate.
What is the SMILES notation for ethyl 5-ethyl-5-methoxy-4-oxoheptanoate?
The canonical SMILES for ethyl 5-ethyl-5-methoxy-4-oxoheptanoate is CCOC(=O)CCC(=O)C(CC)(CC)OC.
What is the InChIKey of ethyl 5-ethyl-5-methoxy-4-oxoheptanoate?
The InChIKey is COUYCUTWFDVJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-12(6-2,15-4)10(13)8-9-11(14)16-7-3/h5-9H2,1-4H3.
What are the key properties of ethyl 5-ethyl-5-methoxy-4-oxoheptanoate?
ethyl 5-ethyl-5-methoxy-4-oxoheptanoate has a molecular weight of 230.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-5-methoxy-4-oxoheptanoate is sourced from PubChem (CID 116774872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).