2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid

C13H18O4 — CID 79361796

IUPAC2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
SMILESCC(C)(O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O4/c1-13(2,16)7-8-17-11-5-3-10(4-6-11)9-12(14)15/h3-6,16H,7-9H2,1-2H3,(H,14,15)
InChIKeyYMTOUEARRCJMCN-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.85
Rot. Bonds6

About 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid

2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid (PubChem CID 79361796) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
PubChem CID79361796
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
SMILESCC(C)(O)CCOc1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H18O4/c1-13(2,16)7-8-17-11-5-3-10(4-6-11)9-12(14)15/h3-6,16H,7-9H2,1-2H3,(H,14,15)
InChIKeyYMTOUEARRCJMCN-UHFFFAOYSA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
4-(4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79361726
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
CID 117094919
2-(4-pent-3-ynoxyphenyl)acetic acid
CID 104804047
2-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]acetic acid
CID 61492419
2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
CID 67581075
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid (CID 79361796) is 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid is CC(C)(O)CCOc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid?
The InChIKey is YMTOUEARRCJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,16)7-8-17-11-5-3-10(4-6-11)9-12(14)15/h3-6,16H,7-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid?
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid has a molecular weight of 238.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid is sourced from PubChem (CID 79361796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).