(1,5-dihydroxy-4-oxohexan-2-yl) acetate

C8H14O5 — CID 91459137

IUPAC(1,5-dihydroxy-4-oxohexan-2-yl) acetate
SMILESCC(=O)OC(CO)CC(=O)C(C)O
InChIInChI=1S/C8H14O5/c1-5(10)8(12)3-7(4-9)13-6(2)11/h5,7,9-10H,3-4H2,1-2H3
InChIKeyCBQTVKIMENZGRG-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.75
Rot. Bonds5

About (1,5-dihydroxy-4-oxohexan-2-yl) acetate

(1,5-dihydroxy-4-oxohexan-2-yl) acetate (PubChem CID 91459137) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (1,5-dihydroxy-4-oxohexan-2-yl) acetate.

Molecular Properties

Compound Name(1,5-dihydroxy-4-oxohexan-2-yl) acetate
PubChem CID91459137
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(1,5-dihydroxy-4-oxohexan-2-yl) acetate
SMILESCC(=O)OC(CO)CC(=O)C(C)O
InChIInChI=1S/C8H14O5/c1-5(10)8(12)3-7(4-9)13-6(2)11/h5,7,9-10H,3-4H2,1-2H3
InChIKeyCBQTVKIMENZGRG-UHFFFAOYSA-N
XLogP-0.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1,5-dihydroxy-4-oxohexan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-hydroxy-3-methoxypropan-2-yl] acetate
CID 130694563
(1-methoxy-5-methyl-4-oxoheptan-2-yl) acetate
CID 87698816
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl] acetate
CID 11805240
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403
(2-acetyloxy-3-hydroxypropyl) 2-hydroxyacetate
CID 58519918
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
(1-hydroxy-6-methoxyhexan-2-yl) acetate
CID 58841527
1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
CID 163041270
(4-hydroxy-3-oxopentyl) acetate
CID 57172165
3-acetyloxypentanoic acid
CID 22152680
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281

Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-4-oxohexan-2-yl) acetate?
The IUPAC name of (1,5-dihydroxy-4-oxohexan-2-yl) acetate (CID 91459137) is (1,5-dihydroxy-4-oxohexan-2-yl) acetate.
What is the SMILES notation for (1,5-dihydroxy-4-oxohexan-2-yl) acetate?
The canonical SMILES for (1,5-dihydroxy-4-oxohexan-2-yl) acetate is CC(=O)OC(CO)CC(=O)C(C)O.
What is the InChIKey of (1,5-dihydroxy-4-oxohexan-2-yl) acetate?
The InChIKey is CBQTVKIMENZGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(10)8(12)3-7(4-9)13-6(2)11/h5,7,9-10H,3-4H2,1-2H3.
What are the key properties of (1,5-dihydroxy-4-oxohexan-2-yl) acetate?
(1,5-dihydroxy-4-oxohexan-2-yl) acetate has a molecular weight of 190.19 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-4-oxohexan-2-yl) acetate is sourced from PubChem (CID 91459137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).