(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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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).