2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid

C12H22O3 — CID 81313663

IUPAC2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)(C)CCC1C(C)(O)C(=O)O
InChIInChI=1S/C12H22O3/c1-8-7-11(2,3)6-5-9(8)12(4,15)10(13)14/h8-9,15H,5-7H2,1-4H3,(H,13,14)
InChIKeyIZJOHEDMJPKFHP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.28
Rot. Bonds2

About 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid

2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid (PubChem CID 81313663) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid
PubChem CID81313663
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid
SMILESCC1CC(C)(C)CCC1C(C)(O)C(=O)O
InChIInChI=1S/C12H22O3/c1-8-7-11(2,3)6-5-9(8)12(4,15)10(13)14/h8-9,15H,5-7H2,1-4H3,(H,13,14)
InChIKeyIZJOHEDMJPKFHP-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid?
The IUPAC name of 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid (CID 81313663) is 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid?
The canonical SMILES for 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid is CC1CC(C)(C)CCC1C(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid?
The InChIKey is IZJOHEDMJPKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-7-11(2,3)6-5-9(8)12(4,15)10(13)14/h8-9,15H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid?
2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2,4,4-trimethylcyclohexyl)propanoic acid is sourced from PubChem (CID 81313663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).