(5-methoxy-4-oxopentan-2-yl) acetate

C8H14O4 — CID 173436790

IUPAC(5-methoxy-4-oxopentan-2-yl) acetate
SMILESCOCC(=O)CC(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-6(12-7(2)9)4-8(10)5-11-3/h6H,4-5H2,1-3H3
InChIKeyXQCHYOJXJOIEHR-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.54
Rot. Bonds5

About (5-methoxy-4-oxopentan-2-yl) acetate

(5-methoxy-4-oxopentan-2-yl) acetate (PubChem CID 173436790) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (5-methoxy-4-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-4-oxopentan-2-yl) acetate
PubChem CID173436790
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(5-methoxy-4-oxopentan-2-yl) acetate
SMILESCOCC(=O)CC(C)OC(C)=O
InChIInChI=1S/C8H14O4/c1-6(12-7(2)9)4-8(10)5-11-3/h6H,4-5H2,1-3H3
InChIKeyXQCHYOJXJOIEHR-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-4-methylpentan-2-one
CID 13108539
4,5-dihydroxy-1-methoxyhexan-2-one
CID 54489389
1-methoxy-4-methylhexan-2-one
CID 62619896
4-oxoundecan-2-yl acetate
CID 12807123
[(2R)-4-methylsulfanyl-4-oxobutan-2-yl] acetate
CID 102040345
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] acetate
CID 11288623
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
1-methoxy-4,5,5-trimethylhexan-2-one
CID 115783352
1-methoxypropan-2-yl acetate;4-methylpentan-2-one
CID 155229582
[(2R)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl] acetate
CID 95051084
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-oxopentan-2-yl) acetate?
The IUPAC name of (5-methoxy-4-oxopentan-2-yl) acetate (CID 173436790) is (5-methoxy-4-oxopentan-2-yl) acetate.
What is the SMILES notation for (5-methoxy-4-oxopentan-2-yl) acetate?
The canonical SMILES for (5-methoxy-4-oxopentan-2-yl) acetate is COCC(=O)CC(C)OC(C)=O.
What is the InChIKey of (5-methoxy-4-oxopentan-2-yl) acetate?
The InChIKey is XQCHYOJXJOIEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(12-7(2)9)4-8(10)5-11-3/h6H,4-5H2,1-3H3.
What are the key properties of (5-methoxy-4-oxopentan-2-yl) acetate?
(5-methoxy-4-oxopentan-2-yl) acetate has a molecular weight of 174.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-oxopentan-2-yl) acetate is sourced from PubChem (CID 173436790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).