(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid

C12H16O3 — CID 95562171

IUPAC(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
SMILESCC(C)(C[C@H](O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyRHYWHKTUITTYKV-JTQLQIEISA-N
MW208.26 g/mol
LogP2.22
Rot. Bonds4

About (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid

(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid (PubChem CID 95562171) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
PubChem CID95562171
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
SMILESCC(C)(C[C@H](O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyRHYWHKTUITTYKV-JTQLQIEISA-N
XLogP2.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
CID 116953706
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
4-hydroxy-2,2-dimethyl-4-(4-methylnaphthalen-1-yl)butanoic acid
CID 65297898
7-hydroxy-5,5-dimethyl-7-phenylheptan-2-one
CID 162419681
3-methyl-1-phenylpentane-1,3-diol
CID 173455419
4-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297695
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
2-[bis(2-hydroxy-2-phenylethyl)amino]-2-methylpropanoic acid
CID 22902564
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid?
The IUPAC name of (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid (CID 95562171) is (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid?
The canonical SMILES for (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid is CC(C)(C[C@H](O)c1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid?
The InChIKey is RHYWHKTUITTYKV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7,10,13H,8H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid?
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid is sourced from PubChem (CID 95562171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).