4-ethyl-1,3-dihydroxyhexan-2-one

C8H16O3 — CID 174421327

IUPAC4-ethyl-1,3-dihydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)CO
InChIInChI=1S/C8H16O3/c1-3-6(4-2)8(11)7(10)5-9/h6,8-9,11H,3-5H2,1-2H3
InChIKeyCRBVGYFNUVOOHR-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.34
Rot. Bonds5

About 4-ethyl-1,3-dihydroxyhexan-2-one

4-ethyl-1,3-dihydroxyhexan-2-one (PubChem CID 174421327) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 4-ethyl-1,3-dihydroxyhexan-2-one.

Molecular Properties

Compound Name4-ethyl-1,3-dihydroxyhexan-2-one
PubChem CID174421327
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name4-ethyl-1,3-dihydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)CO
InChIInChI=1S/C8H16O3/c1-3-6(4-2)8(11)7(10)5-9/h6,8-9,11H,3-5H2,1-2H3
InChIKeyCRBVGYFNUVOOHR-UHFFFAOYSA-N
XLogP0.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1,3,4-trihydroxyhexan-2-one
CID 101111963
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
1-ethoxy-4-ethyl-3-hydroxyhexan-2-one
CID 103458441
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
CID 59039792
(3R,4S,5S)-1,3,4,5-tetrahydroxyoctan-2-one
CID 10375309
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3R,4R)-1,3,4-trihydroxy-5,5-dimethylhexan-2-one
CID 101111956
(3S,4S)-3-hydroxy-4-(hydroxymethyl)hexan-2-one
CID 126670723
3-ethyl-4-hydroxydec-9-en-5-one
CID 103458359
(3S)-5-fluoro-1,3,4-trihydroxypentan-2-one
CID 130737250

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,3-dihydroxyhexan-2-one?
The IUPAC name of 4-ethyl-1,3-dihydroxyhexan-2-one (CID 174421327) is 4-ethyl-1,3-dihydroxyhexan-2-one.
What is the SMILES notation for 4-ethyl-1,3-dihydroxyhexan-2-one?
The canonical SMILES for 4-ethyl-1,3-dihydroxyhexan-2-one is CCC(CC)C(O)C(=O)CO.
What is the InChIKey of 4-ethyl-1,3-dihydroxyhexan-2-one?
The InChIKey is CRBVGYFNUVOOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-3-6(4-2)8(11)7(10)5-9/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-1,3-dihydroxyhexan-2-one?
4-ethyl-1,3-dihydroxyhexan-2-one has a molecular weight of 160.21 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dihydroxyhexan-2-one is sourced from PubChem (CID 174421327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).