methyl 2,3-diethyl-4-oxoheptanoate

C12H22O3 — CID 142729976

IUPACmethyl 2,3-diethyl-4-oxoheptanoate
SMILESCCCC(=O)C(CC)C(CC)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-8-11(13)9(6-2)10(7-3)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyZGWHZEIPCLQMQB-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds7

About methyl 2,3-diethyl-4-oxoheptanoate

methyl 2,3-diethyl-4-oxoheptanoate (PubChem CID 142729976) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is methyl 2,3-diethyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2,3-diethyl-4-oxoheptanoate
PubChem CID142729976
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namemethyl 2,3-diethyl-4-oxoheptanoate
SMILESCCCC(=O)C(CC)C(CC)C(=O)OC
InChIInChI=1S/C12H22O3/c1-5-8-11(13)9(6-2)10(7-3)12(14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyZGWHZEIPCLQMQB-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diethyl-4-oxoheptanoate?
The IUPAC name of methyl 2,3-diethyl-4-oxoheptanoate (CID 142729976) is methyl 2,3-diethyl-4-oxoheptanoate.
What is the SMILES notation for methyl 2,3-diethyl-4-oxoheptanoate?
The canonical SMILES for methyl 2,3-diethyl-4-oxoheptanoate is CCCC(=O)C(CC)C(CC)C(=O)OC.
What is the InChIKey of methyl 2,3-diethyl-4-oxoheptanoate?
The InChIKey is ZGWHZEIPCLQMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-8-11(13)9(6-2)10(7-3)12(14)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2,3-diethyl-4-oxoheptanoate?
methyl 2,3-diethyl-4-oxoheptanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diethyl-4-oxoheptanoate is sourced from PubChem (CID 142729976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).