ethyl 2-ethyl-3-oxoheptanoate

C11H20O3 — CID 13421736

IUPACethyl 2-ethyl-3-oxoheptanoate
SMILESCCCCC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h9H,4-8H2,1-3H3
InChIKeyWLSAPRRSYWFVQO-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-ethyl-3-oxoheptanoate

ethyl 2-ethyl-3-oxoheptanoate (PubChem CID 13421736) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-ethyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-oxoheptanoate
PubChem CID13421736
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2-ethyl-3-oxoheptanoate
SMILESCCCCC(=O)C(CC)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h9H,4-8H2,1-3H3
InChIKeyWLSAPRRSYWFVQO-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600
2-ethyl-3-oxoicosanoic acid
CID 57213641
diethyl 2-hexanoylpropanedioate
CID 11065103
ethyl 2-ethyl-3-oxo-5-(2,2,2-trifluoroethoxy)pentanoate
CID 103150167
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142729958
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl 2-ethyl-4-(2-methylpropylsulfanyl)-3-oxobutanoate
CID 65137234
ethyl 2-carbamoylhexanoate
CID 13444608
1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-oxoheptanoate?
The IUPAC name of ethyl 2-ethyl-3-oxoheptanoate (CID 13421736) is ethyl 2-ethyl-3-oxoheptanoate.
What is the SMILES notation for ethyl 2-ethyl-3-oxoheptanoate?
The canonical SMILES for ethyl 2-ethyl-3-oxoheptanoate is CCCCC(=O)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-3-oxoheptanoate?
The InChIKey is WLSAPRRSYWFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-7-8-10(12)9(5-2)11(13)14-6-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-ethyl-3-oxoheptanoate?
ethyl 2-ethyl-3-oxoheptanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-oxoheptanoate is sourced from PubChem (CID 13421736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).