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)(CCC(C)(C)OC(=O)CCC(=O)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
LogP0.80
Rot. Bonds8

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)(CCC(C)(C)OC(=O)CCC(=O)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
XLogP0.80
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity281

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)(CCC(C)(C)OC(=O)CCC(=O)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 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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).