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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Related Compounds

(1R)-3,3,5-trimethyl-4-(3-methylbutyl)cyclohexan-1-ol
CID 71197468
2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]acetic acid
CID 102202274
(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol
CID 172991149
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
2-hydroxy-4-pyrrolidin-2-ylbutanoic acid
CID 175441511
4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 162982466
(2S,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162922238
[3,3,5-trimethyl-4-(methylaminomethyl)cyclohexyl]carbamic acid
CID 70962197
4,5,5-trimethylcyclohexane-1,3-diol
CID 130122164
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 165386299
2,5-dihydroxyhexanoic acid
CID 18424665
4-(2-hydroxyethyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 131698481

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).