ethyl 5-methoxy-4-oxoheptanoate

C10H18O4 — CID 116727981

IUPACethyl 5-methoxy-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)OC
InChIInChI=1S/C10H18O4/c1-4-9(13-3)8(11)6-7-10(12)14-5-2/h9H,4-7H2,1-3H3
InChIKeyHLNHFLRRMHHDBA-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.32
Rot. Bonds7

About ethyl 5-methoxy-4-oxoheptanoate

ethyl 5-methoxy-4-oxoheptanoate (PubChem CID 116727981) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 5-methoxy-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-methoxy-4-oxoheptanoate
PubChem CID116727981
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl 5-methoxy-4-oxoheptanoate
SMILESCCOC(=O)CCC(=O)C(CC)OC
InChIInChI=1S/C10H18O4/c1-4-9(13-3)8(11)6-7-10(12)14-5-2/h9H,4-7H2,1-3H3
InChIKeyHLNHFLRRMHHDBA-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methoxybutanoate
CID 59767959
ethyl 5-amino-4-oxohexanoate
CID 76602913
4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 3-iodopropanoate
CID 10911297
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 6-methyl-4,5-dioxooctanoate
CID 15701293

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-4-oxoheptanoate?
The IUPAC name of ethyl 5-methoxy-4-oxoheptanoate (CID 116727981) is ethyl 5-methoxy-4-oxoheptanoate.
What is the SMILES notation for ethyl 5-methoxy-4-oxoheptanoate?
The canonical SMILES for ethyl 5-methoxy-4-oxoheptanoate is CCOC(=O)CCC(=O)C(CC)OC.
What is the InChIKey of ethyl 5-methoxy-4-oxoheptanoate?
The InChIKey is HLNHFLRRMHHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-9(13-3)8(11)6-7-10(12)14-5-2/h9H,4-7H2,1-3H3.
What are the key properties of ethyl 5-methoxy-4-oxoheptanoate?
ethyl 5-methoxy-4-oxoheptanoate has a molecular weight of 202.25 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-4-oxoheptanoate is sourced from PubChem (CID 116727981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).