4-ethyl-5-hydroxyhexane-2,3-dione

C8H14O3 — CID 90904754

IUPAC4-ethyl-5-hydroxyhexane-2,3-dione
SMILESCCC(C(=O)C(C)=O)C(C)O
InChIInChI=1S/C8H14O3/c1-4-7(5(2)9)8(11)6(3)10/h5,7,9H,4H2,1-3H3
InChIKeyIAEJBGAKWQKHPM-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.55
Rot. Bonds4

About 4-ethyl-5-hydroxyhexane-2,3-dione

4-ethyl-5-hydroxyhexane-2,3-dione (PubChem CID 90904754) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-ethyl-5-hydroxyhexane-2,3-dione.

Molecular Properties

Compound Name4-ethyl-5-hydroxyhexane-2,3-dione
PubChem CID90904754
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-ethyl-5-hydroxyhexane-2,3-dione
SMILESCCC(C(=O)C(C)=O)C(C)O
InChIInChI=1S/C8H14O3/c1-4-7(5(2)9)8(11)6(3)10/h5,7,9H,4H2,1-3H3
InChIKeyIAEJBGAKWQKHPM-UHFFFAOYSA-N
XLogP0.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-propylheptane-2,3-dione
CID 143352609
(4S,5S)-4,5-dihydroxyhexane-2,3-dione
CID 57392938
acetic acid;bis(butan-2-ol)
CID 139558658
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
3-ethylidene-5-hydroxyhexane-2,4-dione
CID 88902854
3-hydroxypentan-2-one;zinc
CID 174642767
(2S,3R)-2-ethyl-3-hydroxy-4-methylpentanoic acid
CID 94427029
4-hydroxy-3-(2-hydroxyethyl)pentan-2-one
CID 174607170
2-ethyl-3-oxobutanoic acid;tris(propan-2-ol);zirconium
CID 87420924
1,1-dibromobutane-2,3-dione
CID 54234257
acetic acid;2-methylbutane
CID 172862544
4,5-dihydroxy(113C)pentane-2,3-dione
CID 11506457

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxyhexane-2,3-dione?
The IUPAC name of 4-ethyl-5-hydroxyhexane-2,3-dione (CID 90904754) is 4-ethyl-5-hydroxyhexane-2,3-dione.
What is the SMILES notation for 4-ethyl-5-hydroxyhexane-2,3-dione?
The canonical SMILES for 4-ethyl-5-hydroxyhexane-2,3-dione is CCC(C(=O)C(C)=O)C(C)O.
What is the InChIKey of 4-ethyl-5-hydroxyhexane-2,3-dione?
The InChIKey is IAEJBGAKWQKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(5(2)9)8(11)6(3)10/h5,7,9H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-hydroxyhexane-2,3-dione?
4-ethyl-5-hydroxyhexane-2,3-dione has a molecular weight of 158.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxyhexane-2,3-dione is sourced from PubChem (CID 90904754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).