3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid

C17H26O3 — CID 151387758

IUPAC3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)c1cccc(C(O)(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-15(2,3)12-8-7-9-13(10-12)17(20,11-14(18)19)16(4,5)6/h7-10,20H,11H2,1-6H3,(H,18,19)
InChIKeyOTTWBPXXCDLRSM-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.69
Rot. Bonds3

About 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid

3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid (PubChem CID 151387758) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid
PubChem CID151387758
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid
SMILESCC(C)(C)c1cccc(C(O)(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-15(2,3)12-8-7-9-13(10-12)17(20,11-14(18)19)16(4,5)6/h7-10,20H,11H2,1-6H3,(H,18,19)
InChIKeyOTTWBPXXCDLRSM-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
CID 139605185
alumane;1,3-ditert-butylbenzene
CID 174392215
2-(3-tert-butylphenyl)-2,2-difluoroacetic acid
CID 105425731
2-(3-tert-butylphenyl)butan-2-ol
CID 91655645
2-(3-tert-butylphenyl)propan-2-yl hydrogen carbonate
CID 67162008
3-methyl-3-(3-phenylphenyl)butanoic acid
CID 117389329
2-[3-tert-butyl-N-(carboxymethyl)anilino]acetic acid
CID 21131513
magnesium;1,3-ditert-butylbenzene;dibromide
CID 174717429
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene
CID 141226069

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid (CID 151387758) is 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid is CC(C)(C)c1cccc(C(O)(CC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid?
The InChIKey is OTTWBPXXCDLRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-15(2,3)12-8-7-9-13(10-12)17(20,11-14(18)19)16(4,5)6/h7-10,20H,11H2,1-6H3,(H,18,19).
What are the key properties of 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid?
3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid has a molecular weight of 278.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)-3-hydroxy-4,4-dimethylpentanoic acid is sourced from PubChem (CID 151387758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).