4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid

C12H22O5 — CID 87141703

IUPAC4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
SMILESCC(C)(O)CCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C12H22O5/c1-11(2,16)7-8-12(3,4)17-10(15)6-5-9(13)14/h16H,5-8H2,1-4H3,(H,13,14)
InChIKeyWZAJERWJZNKEHY-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.72
Rot. Bonds7

About 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid

4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid (PubChem CID 87141703) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
PubChem CID87141703
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
SMILESCC(C)(O)CCC(C)(C)OC(=O)CCC(=O)O
InChIInChI=1S/C12H22O5/c1-11(2,16)7-8-12(3,4)17-10(15)6-5-9(13)14/h16H,5-8H2,1-4H3,(H,13,14)
InChIKeyWZAJERWJZNKEHY-UHFFFAOYSA-N
XLogP1.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2,5-dimethyl-5-(3-sulfanylpropanoyloxy)hexan-2-yl] 3-sulfanylpropanoate
CID 58616564
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
14-hydroxy-14-methylpentadecanoic acid
CID 548142
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
2-methylpentan-2-yl 3-iodopropanoate
CID 121429219

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid (CID 87141703) is 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid is CC(C)(O)CCC(C)(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid?
The InChIKey is WZAJERWJZNKEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-11(2,16)7-8-12(3,4)17-10(15)6-5-9(13)14/h16H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid?
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 87141703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).