(4-hydroxy-2,5-dimethylhexan-3-yl) acetate

C10H20O3 — CID 172559655

IUPAC(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
SMILESCC(=O)OC(C(C)C)C(O)C(C)C
InChIInChI=1S/C10H20O3/c1-6(2)9(12)10(7(3)4)13-8(5)11/h6-7,9-10,12H,1-5H3
InChIKeyUDYGOVYQXWUKAC-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.59
Rot. Bonds4

About (4-hydroxy-2,5-dimethylhexan-3-yl) acetate

(4-hydroxy-2,5-dimethylhexan-3-yl) acetate (PubChem CID 172559655) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (4-hydroxy-2,5-dimethylhexan-3-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
PubChem CID172559655
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
SMILESCC(=O)OC(C(C)C)C(O)C(C)C
InChIInChI=1S/C10H20O3/c1-6(2)9(12)10(7(3)4)13-8(5)11/h6-7,9-10,12H,1-5H3
InChIKeyUDYGOVYQXWUKAC-UHFFFAOYSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
propan-2-yl acetate;hydrochloride
CID 87336432
3-fluorobutan-2-yl acetate
CID 15210783
acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
CID 98077783
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-2,4,6,8-tetramethylnonan-3-yl] 2-methylpropanoate
CID 10566302
2-acetyloxypropanoyl(trihydroxy)phosphanium
CID 57269878
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,5-dimethylhexan-3-yl) acetate?
The IUPAC name of (4-hydroxy-2,5-dimethylhexan-3-yl) acetate (CID 172559655) is (4-hydroxy-2,5-dimethylhexan-3-yl) acetate.
What is the SMILES notation for (4-hydroxy-2,5-dimethylhexan-3-yl) acetate?
The canonical SMILES for (4-hydroxy-2,5-dimethylhexan-3-yl) acetate is CC(=O)OC(C(C)C)C(O)C(C)C.
What is the InChIKey of (4-hydroxy-2,5-dimethylhexan-3-yl) acetate?
The InChIKey is UDYGOVYQXWUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-6(2)9(12)10(7(3)4)13-8(5)11/h6-7,9-10,12H,1-5H3.
What are the key properties of (4-hydroxy-2,5-dimethylhexan-3-yl) acetate?
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate has a molecular weight of 188.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,5-dimethylhexan-3-yl) acetate is sourced from PubChem (CID 172559655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).