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

C14H20O4 — CID 117108518

IUPAC2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
SMILESCOC(C)(C)CCc1ccc(C(O)C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,18-3)9-8-10-4-6-11(7-5-10)12(15)13(16)17/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyCATIBFFQQGQGBK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds6

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

2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid (PubChem CID 117108518) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
PubChem CID117108518
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
SMILESCOC(C)(C)CCc1ccc(C(O)C(=O)O)cc1
InChIInChI=1S/C14H20O4/c1-14(2,18-3)9-8-10-4-6-11(7-5-10)12(15)13(16)17/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyCATIBFFQQGQGBK-UHFFFAOYSA-N
XLogP2.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
2-[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]-2-hydroxyacetic acid
CID 167770888
2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid
CID 71122612
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
2-[4-(fluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117279701
1-[4-(3-methoxy-3-methylbutyl)phenyl]-2-methylpropan-2-amine
CID 117111980
2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile
CID 115110938
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112571
4-[4-(3-methoxy-3-methylbutyl)phenyl]butan-1-amine
CID 117115635
2-[(3-methoxy-3-methylbutanoyl)amino]-2-phenylacetic acid
CID 103018116

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid (CID 117108518) is 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid is COC(C)(C)CCc1ccc(C(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid?
The InChIKey is CATIBFFQQGQGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,18-3)9-8-10-4-6-11(7-5-10)12(15)13(16)17/h4-7,12,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid?
2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid is sourced from PubChem (CID 117108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).