2-tert-butyl-4-hydroxy-4-phenylpentanoic acid

C15H22O3 — CID 83139569

IUPAC2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
SMILESCC(O)(CC(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22O3/c1-14(2,3)12(13(16)17)10-15(4,18)11-8-6-5-7-9-11/h5-9,12,18H,10H2,1-4H3,(H,16,17)
InChIKeyXAUVUCIDAKIFGP-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds4

About 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid

2-tert-butyl-4-hydroxy-4-phenylpentanoic acid (PubChem CID 83139569) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
PubChem CID83139569
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
SMILESCC(O)(CC(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H22O3/c1-14(2,3)12(13(16)17)10-15(4,18)11-8-6-5-7-9-11/h5-9,12,18H,10H2,1-4H3,(H,16,17)
InChIKeyXAUVUCIDAKIFGP-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2-anilino-4-tert-butylpentanedioic acid
CID 70046941
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
(1S,3R)-1,3-diphenylbutane-1,3-diol
CID 13113333
2-[(2-chlorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83138130
3-hydroxy-2,2-dimethyl-3-phenylbutanoic acid
CID 12570468
[(2R)-2-hydroxy-2-phenylpropyl]-propan-2-ylazanium
CID 6954872
2-(3-methyl-2,3-diphenylbutan-2-yl)propanedioic acid
CID 140623403
2-fluoro-3-hydroxy-3-phenylbutanoic acid
CID 79367352

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid?
The IUPAC name of 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid (CID 83139569) is 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid?
The canonical SMILES for 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid is CC(O)(CC(C(=O)O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid?
The InChIKey is XAUVUCIDAKIFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2,3)12(13(16)17)10-15(4,18)11-8-6-5-7-9-11/h5-9,12,18H,10H2,1-4H3,(H,16,17).
What are the key properties of 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid?
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-4-phenylpentanoic acid is sourced from PubChem (CID 83139569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).