3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid

C15H30O5 — CID 90786319

IUPAC3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid
SMILESCC(C)(CO)CC(O)(CC(C)(C)CO)C(C)(C)C(=O)O
InChIInChI=1S/C15H30O5/c1-12(2,9-16)7-15(20,8-13(3,4)10-17)14(5,6)11(18)19/h16-17,20H,7-10H2,1-6H3,(H,18,19)
InChIKeyPILUQOLDTZUJRA-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.65
Rot. Bonds8

About 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid

3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid (PubChem CID 90786319) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid.

Molecular Properties

Compound Name3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid
PubChem CID90786319
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid
SMILESCC(C)(CO)CC(O)(CC(C)(C)CO)C(C)(C)C(=O)O
InChIInChI=1S/C15H30O5/c1-12(2,9-16)7-15(20,8-13(3,4)10-17)14(5,6)11(18)19/h16-17,20H,7-10H2,1-6H3,(H,18,19)
InChIKeyPILUQOLDTZUJRA-UHFFFAOYSA-N
XLogP1.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid?
The IUPAC name of 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid (CID 90786319) is 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid.
What is the SMILES notation for 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid?
The canonical SMILES for 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid is CC(C)(CO)CC(O)(CC(C)(C)CO)C(C)(C)C(=O)O.
What is the InChIKey of 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid?
The InChIKey is PILUQOLDTZUJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-12(2,9-16)7-15(20,8-13(3,4)10-17)14(5,6)11(18)19/h16-17,20H,7-10H2,1-6H3,(H,18,19).
What are the key properties of 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid?
3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid has a molecular weight of 290.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid is sourced from PubChem (CID 90786319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).