4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one

C11H22O4 — CID 59939295

IUPAC4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one
SMILESCC(=O)CC(O)C(C)OC(C)CC(C)O
InChIInChI=1S/C11H22O4/c1-7(12)5-9(3)15-10(4)11(14)6-8(2)13/h7,9-12,14H,5-6H2,1-4H3
InChIKeyNOPHBOXYDPWQQZ-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.89
Rot. Bonds7

About 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one

4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one (PubChem CID 59939295) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one
PubChem CID59939295
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one
SMILESCC(=O)CC(O)C(C)OC(C)CC(C)O
InChIInChI=1S/C11H22O4/c1-7(12)5-9(3)15-10(4)11(14)6-8(2)13/h7,9-12,14H,5-6H2,1-4H3
InChIKeyNOPHBOXYDPWQQZ-UHFFFAOYSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
4-hydroxy-5-methylheptan-2-one
CID 57287974
4-hydroxypentan-2-yl acetate;methane
CID 161366769
N-[(2R)-2-hydroxy-2-(4-hydroxypentan-2-yloxy)ethyl]acetamide
CID 174002662
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
ethyl (3R)-3-[(2S,4R)-4-hydroxypentan-2-yl]oxypentanoate
CID 102437107
(4R)-4-methoxypentan-2-one
CID 10749159
[(2S,4S)-4-hydroxypentan-2-yl] methyl carbonate
CID 131855497
tris(pentane-2,4-diol);ruthenium
CID 5231187
(2R,4S)-4-methoxypentan-2-ol
CID 59003340
4-hydroxypentan-2-yl 2-methylbut-2-enoate
CID 91259423
(2R,4R)-4-heptan-4-yloxypentan-2-ol
CID 134978690

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one?
The IUPAC name of 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one (CID 59939295) is 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one.
What is the SMILES notation for 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one?
The canonical SMILES for 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one is CC(=O)CC(O)C(C)OC(C)CC(C)O.
What is the InChIKey of 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one?
The InChIKey is NOPHBOXYDPWQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-7(12)5-9(3)15-10(4)11(14)6-8(2)13/h7,9-12,14H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one?
4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one has a molecular weight of 218.29 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one is sourced from PubChem (CID 59939295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).