4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid

C14H18O4 — CID 21191564

IUPAC4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
SMILESCC(C)(O)C(=O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-14(2,18)13(17)11-8-6-10(7-9-11)4-3-5-12(15)16/h6-9,18H,3-5H2,1-2H3,(H,15,16)
InChIKeyFFXZAIDGGFZUFB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.05
Rot. Bonds6

About 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid

4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid (PubChem CID 21191564) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
PubChem CID21191564
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid
SMILESCC(C)(O)C(=O)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-14(2,18)13(17)11-8-6-10(7-9-11)4-3-5-12(15)16/h6-9,18H,3-5H2,1-2H3,(H,15,16)
InChIKeyFFXZAIDGGFZUFB-UHFFFAOYSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one
CID 118389519
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
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-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid (CID 21191564) is 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid is CC(C)(O)C(=O)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid?
The InChIKey is FFXZAIDGGFZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,18)13(17)11-8-6-10(7-9-11)4-3-5-12(15)16/h6-9,18H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid?
4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-2-methylpropanoyl)phenyl]butanoic acid is sourced from PubChem (CID 21191564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).