methyl 4-ethoxy-2-ethyl-3-oxoheptanoate

C12H22O4 — CID 116728005

IUPACmethyl 4-ethoxy-2-ethyl-3-oxoheptanoate
SMILESCCCC(OCC)C(=O)C(CC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-8-10(16-7-3)11(13)9(6-2)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyQEOWNRDYASCHCC-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.96
Rot. Bonds8

About methyl 4-ethoxy-2-ethyl-3-oxoheptanoate

methyl 4-ethoxy-2-ethyl-3-oxoheptanoate (PubChem CID 116728005) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 4-ethoxy-2-ethyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-2-ethyl-3-oxoheptanoate
PubChem CID116728005
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 4-ethoxy-2-ethyl-3-oxoheptanoate
SMILESCCCC(OCC)C(=O)C(CC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-8-10(16-7-3)11(13)9(6-2)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyQEOWNRDYASCHCC-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
methyl (2R)-2-methoxypentanoate
CID 30403288
methyl 4-methoxy-2-methyl-3-oxoheptanoate
CID 116728016
5-O-ethyl 1-O-methyl 2-ethoxypentanedioate
CID 172723859
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
2-ethoxybutanoyl 2-ethoxybutanoate
CID 87083983
methyl 2-aminopentanoate
CID 533890
methyl 2-hydroxypentanoate
CID 543619
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-2-ethyl-3-oxoheptanoate?
The IUPAC name of methyl 4-ethoxy-2-ethyl-3-oxoheptanoate (CID 116728005) is methyl 4-ethoxy-2-ethyl-3-oxoheptanoate.
What is the SMILES notation for methyl 4-ethoxy-2-ethyl-3-oxoheptanoate?
The canonical SMILES for methyl 4-ethoxy-2-ethyl-3-oxoheptanoate is CCCC(OCC)C(=O)C(CC)C(=O)OC.
What is the InChIKey of methyl 4-ethoxy-2-ethyl-3-oxoheptanoate?
The InChIKey is QEOWNRDYASCHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-8-10(16-7-3)11(13)9(6-2)12(14)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 4-ethoxy-2-ethyl-3-oxoheptanoate?
methyl 4-ethoxy-2-ethyl-3-oxoheptanoate has a molecular weight of 230.30 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-2-ethyl-3-oxoheptanoate is sourced from PubChem (CID 116728005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).