4-ethoxy-5-methyloctan-3-one

C11H22O2 — CID 83225739

IUPAC4-ethoxy-5-methyloctan-3-one
SMILESCCCC(C)C(OCC)C(=O)CC
InChIInChI=1S/C11H22O2/c1-5-8-9(4)11(13-7-3)10(12)6-2/h9,11H,5-8H2,1-4H3
InChIKeyMTSBNGAJBPXRAV-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds7

About 4-ethoxy-5-methyloctan-3-one

4-ethoxy-5-methyloctan-3-one (PubChem CID 83225739) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-ethoxy-5-methyloctan-3-one.

Molecular Properties

Compound Name4-ethoxy-5-methyloctan-3-one
PubChem CID83225739
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-ethoxy-5-methyloctan-3-one
SMILESCCCC(C)C(OCC)C(=O)CC
InChIInChI=1S/C11H22O2/c1-5-8-9(4)11(13-7-3)10(12)6-2/h9,11H,5-8H2,1-4H3
InChIKeyMTSBNGAJBPXRAV-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methyloctan-3-one?
The IUPAC name of 4-ethoxy-5-methyloctan-3-one (CID 83225739) is 4-ethoxy-5-methyloctan-3-one.
What is the SMILES notation for 4-ethoxy-5-methyloctan-3-one?
The canonical SMILES for 4-ethoxy-5-methyloctan-3-one is CCCC(C)C(OCC)C(=O)CC.
What is the InChIKey of 4-ethoxy-5-methyloctan-3-one?
The InChIKey is MTSBNGAJBPXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-8-9(4)11(13-7-3)10(12)6-2/h9,11H,5-8H2,1-4H3.
What are the key properties of 4-ethoxy-5-methyloctan-3-one?
4-ethoxy-5-methyloctan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methyloctan-3-one is sourced from PubChem (CID 83225739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).