2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid

C13H24O4 — CID 163093953

IUPAC2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid
SMILESCC1CC(O)CC(C)(C)C1CCC(O)C(=O)O
InChIInChI=1S/C13H24O4/c1-8-6-9(14)7-13(2,3)10(8)4-5-11(15)12(16)17/h8-11,14-15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHJEKFWBWYCIINK-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.65
Rot. Bonds4

About 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid

2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid (PubChem CID 163093953) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid
PubChem CID163093953
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid
SMILESCC1CC(O)CC(C)(C)C1CCC(O)C(=O)O
InChIInChI=1S/C13H24O4/c1-8-6-9(14)7-13(2,3)10(8)4-5-11(15)12(16)17/h8-11,14-15H,4-7H2,1-3H3,(H,16,17)
InChIKeyHJEKFWBWYCIINK-UHFFFAOYSA-N
XLogP1.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid?
The IUPAC name of 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid (CID 163093953) is 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid is CC1CC(O)CC(C)(C)C1CCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid?
The InChIKey is HJEKFWBWYCIINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8-6-9(14)7-13(2,3)10(8)4-5-11(15)12(16)17/h8-11,14-15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid?
2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butanoic acid is sourced from PubChem (CID 163093953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).