1-ethoxy-5-methoxy-4-methylpentan-2-one

C9H18O3 — CID 105114767

IUPAC1-ethoxy-5-methoxy-4-methylpentan-2-one
SMILESCCOCC(=O)CC(C)COC
InChIInChI=1S/C9H18O3/c1-4-12-7-9(10)5-8(2)6-11-3/h8H,4-7H2,1-3H3
InChIKeyQRDXMYXLCSKPGY-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.26
Rot. Bonds7

About 1-ethoxy-5-methoxy-4-methylpentan-2-one

1-ethoxy-5-methoxy-4-methylpentan-2-one (PubChem CID 105114767) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-ethoxy-5-methoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-ethoxy-5-methoxy-4-methylpentan-2-one
PubChem CID105114767
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-ethoxy-5-methoxy-4-methylpentan-2-one
SMILESCCOCC(=O)CC(C)COC
InChIInChI=1S/C9H18O3/c1-4-12-7-9(10)5-8(2)6-11-3/h8H,4-7H2,1-3H3
InChIKeyQRDXMYXLCSKPGY-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-4-methylhexan-2-one
CID 62619896
7-methoxy-6-methylhept-1-yn-4-one
CID 105076443
4-methoxy-3-methylbutanoate
CID 22362636
(3S)-4-ethoxy-3-methylbutanoic acid
CID 59960254
4-ethoxy-1-methoxy-2-methylbutane
CID 102175642
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
8,8,8-trifluoro-1-methoxy-2-methyloctan-4-one
CID 105123384
methyl 4-ethoxy-3-oxobutanoate
CID 54303951
5-amino-1-ethoxyhexan-2-one
CID 116571563
(2R)-2-(3-ethoxy-2-oxopropyl)-5-oxohexanoic acid
CID 58249232
1-methoxy-4-methylpentan-2-one
CID 13108539
1-methoxy-3-(2-methylpropoxy)propan-2-one
CID 107507918

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5-methoxy-4-methylpentan-2-one?
The IUPAC name of 1-ethoxy-5-methoxy-4-methylpentan-2-one (CID 105114767) is 1-ethoxy-5-methoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-ethoxy-5-methoxy-4-methylpentan-2-one?
The canonical SMILES for 1-ethoxy-5-methoxy-4-methylpentan-2-one is CCOCC(=O)CC(C)COC.
What is the InChIKey of 1-ethoxy-5-methoxy-4-methylpentan-2-one?
The InChIKey is QRDXMYXLCSKPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-12-7-9(10)5-8(2)6-11-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-ethoxy-5-methoxy-4-methylpentan-2-one?
1-ethoxy-5-methoxy-4-methylpentan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5-methoxy-4-methylpentan-2-one is sourced from PubChem (CID 105114767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).