methyl 2-ethyl-4-methoxy-6-oxohexanoate

C10H18O4 — CID 166712316

IUPACmethyl 2-ethyl-4-methoxy-6-oxohexanoate
SMILESCCC(CC(CC=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(10(12)14-3)7-9(13-2)5-6-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGEDOZFPTDNLBJQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-ethyl-4-methoxy-6-oxohexanoate

methyl 2-ethyl-4-methoxy-6-oxohexanoate (PubChem CID 166712316) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-ethyl-4-methoxy-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methoxy-6-oxohexanoate
PubChem CID166712316
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-ethyl-4-methoxy-6-oxohexanoate
SMILESCCC(CC(CC=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(10(12)14-3)7-9(13-2)5-6-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyGEDOZFPTDNLBJQ-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
CID 90049974
3-Methoxy-4-methyloctanal
CID 87291062
2-(5-Oxooxolan-2-yl)hexanal
CID 174705477
Methyl 3-acetoxy-2-methyl-6-oxohexanoate
CID 24808796
Methyl 2-ethoxy-2-(3-oxopropyl)cyclopropane-1-carboxylate
CID 101555623
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-oxohexanoate
CID 134987536
methyl (2R,4R)-4-acetyloxy-2-propylpentanoate
CID 10560667
methyl (2R,4S)-4-acetyloxy-2-propylpentanoate
CID 10680238
Methyl 2-ethyl-6-oxohexanoate
CID 20236383
2-Ethyl-3-(1-methoxypropyl)butanedioate
CID 23377164
(4-Acetyloxy-3-formylcyclohexyl) acetate
CID 53929972
Trimethyl 3-methoxypentane-1,1,5-tricarboxylate
CID 57083652

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methoxy-6-oxohexanoate?
The IUPAC name of methyl 2-ethyl-4-methoxy-6-oxohexanoate (CID 166712316) is methyl 2-ethyl-4-methoxy-6-oxohexanoate.
What is the SMILES notation for methyl 2-ethyl-4-methoxy-6-oxohexanoate?
The canonical SMILES for methyl 2-ethyl-4-methoxy-6-oxohexanoate is CCC(CC(CC=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methoxy-6-oxohexanoate?
The InChIKey is GEDOZFPTDNLBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-8(10(12)14-3)7-9(13-2)5-6-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-methoxy-6-oxohexanoate?
methyl 2-ethyl-4-methoxy-6-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.18, 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-methoxy-6-oxohexanoate is sourced from PubChem (CID 166712316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).