3-ethoxy-3-ethyl-6-methyloctan-4-one

C13H26O2 — CID 116747200

IUPAC3-ethoxy-3-ethyl-6-methyloctan-4-one
SMILESCCOC(CC)(CC)C(=O)CC(C)CC
InChIInChI=1S/C13H26O2/c1-6-11(5)10-12(14)13(7-2,8-3)15-9-4/h11H,6-10H2,1-5H3
InChIKeyLIMUOXRMRRIPES-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.59
Rot. Bonds8

About 3-ethoxy-3-ethyl-6-methyloctan-4-one

3-ethoxy-3-ethyl-6-methyloctan-4-one (PubChem CID 116747200) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-ethoxy-3-ethyl-6-methyloctan-4-one.

Molecular Properties

Compound Name3-ethoxy-3-ethyl-6-methyloctan-4-one
PubChem CID116747200
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-ethoxy-3-ethyl-6-methyloctan-4-one
SMILESCCOC(CC)(CC)C(=O)CC(C)CC
InChIInChI=1S/C13H26O2/c1-6-11(5)10-12(14)13(7-2,8-3)15-9-4/h11H,6-10H2,1-5H3
InChIKeyLIMUOXRMRRIPES-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-ethyl-6-methyloctan-4-one?
The IUPAC name of 3-ethoxy-3-ethyl-6-methyloctan-4-one (CID 116747200) is 3-ethoxy-3-ethyl-6-methyloctan-4-one.
What is the SMILES notation for 3-ethoxy-3-ethyl-6-methyloctan-4-one?
The canonical SMILES for 3-ethoxy-3-ethyl-6-methyloctan-4-one is CCOC(CC)(CC)C(=O)CC(C)CC.
What is the InChIKey of 3-ethoxy-3-ethyl-6-methyloctan-4-one?
The InChIKey is LIMUOXRMRRIPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-11(5)10-12(14)13(7-2,8-3)15-9-4/h11H,6-10H2,1-5H3.
What are the key properties of 3-ethoxy-3-ethyl-6-methyloctan-4-one?
3-ethoxy-3-ethyl-6-methyloctan-4-one has a molecular weight of 214.35 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-ethyl-6-methyloctan-4-one is sourced from PubChem (CID 116747200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).