4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid

C15H22O3 — CID 117108398

IUPAC4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
SMILESCC(C)(O)CCc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-15(2,18)11-10-13-8-6-12(7-9-13)4-3-5-14(16)17/h6-9,18H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyJMVVUKFJRSEUON-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.80
Rot. Bonds7

About 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid

4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid (PubChem CID 117108398) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
PubChem CID117108398
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
SMILESCC(C)(O)CCc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C15H22O3/c1-15(2,18)11-10-13-8-6-12(7-9-13)4-3-5-14(16)17/h6-9,18H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyJMVVUKFJRSEUON-UHFFFAOYSA-N
XLogP2.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
CID 21191564
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
7-(4-iodophenyl)heptanoic acid
CID 177483295
10-(4-methylphenyl)decanoic acid
CID 54262490
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
5-methyl-5,7-diphenylheptanoic acid
CID 148740605

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid (CID 117108398) is 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid is CC(C)(O)CCc1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid?
The InChIKey is JMVVUKFJRSEUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,18)11-10-13-8-6-12(7-9-13)4-3-5-14(16)17/h6-9,18H,3-5,10-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid?
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid is sourced from PubChem (CID 117108398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).