ethyl 3-ethyl-4-oxohexanoate

C10H18O3 — CID 545126

IUPACethyl 3-ethyl-4-oxohexanoate
SMILESCCOC(=O)CC(CC)C(=O)CC
InChIInChI=1S/C10H18O3/c1-4-8(9(11)5-2)7-10(12)13-6-3/h8H,4-7H2,1-3H3
InChIKeyUJEWVSMTHNPHKH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds6

About ethyl 3-ethyl-4-oxohexanoate

ethyl 3-ethyl-4-oxohexanoate (PubChem CID 545126) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-ethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-4-oxohexanoate
PubChem CID545126
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-ethyl-4-oxohexanoate
SMILESCCOC(=O)CC(CC)C(=O)CC
InChIInChI=1S/C10H18O3/c1-4-8(9(11)5-2)7-10(12)13-6-3/h8H,4-7H2,1-3H3
InChIKeyUJEWVSMTHNPHKH-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4-oxohexanoate?
The IUPAC name of ethyl 3-ethyl-4-oxohexanoate (CID 545126) is ethyl 3-ethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 3-ethyl-4-oxohexanoate?
The canonical SMILES for ethyl 3-ethyl-4-oxohexanoate is CCOC(=O)CC(CC)C(=O)CC.
What is the InChIKey of ethyl 3-ethyl-4-oxohexanoate?
The InChIKey is UJEWVSMTHNPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-8(9(11)5-2)7-10(12)13-6-3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-ethyl-4-oxohexanoate?
ethyl 3-ethyl-4-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4-oxohexanoate is sourced from PubChem (CID 545126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).