2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid

C15H22O5 — CID 71122612

IUPAC2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid
SMILESCCC(C)(C)C(O)OCc1ccc(C(O)C(=O)O)cc1
InChIInChI=1S/C15H22O5/c1-4-15(2,3)14(19)20-9-10-5-7-11(8-6-10)12(16)13(17)18/h5-8,12,14,16,19H,4,9H2,1-3H3,(H,17,18)
InChIKeyJQIZLPBHYIEJGF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.08
Rot. Bonds7

About 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid

2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid (PubChem CID 71122612) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid
PubChem CID71122612
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid
SMILESCCC(C)(C)C(O)OCc1ccc(C(O)C(=O)O)cc1
InChIInChI=1S/C15H22O5/c1-4-15(2,3)14(19)20-9-10-5-7-11(8-6-10)12(16)13(17)18/h5-8,12,14,16,19H,4,9H2,1-3H3,(H,17,18)
InChIKeyJQIZLPBHYIEJGF-UHFFFAOYSA-N
XLogP2.08
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
CID 117108518
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
2-[4-(fluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117279701
(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
CID 70480259
CID 70480259
2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxyacetic acid
CID 167729087
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
(3-hydroxy-1-phenylmethoxypentyl) 2,2-dimethylpropanoate
CID 67866481
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid (CID 71122612) is 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid is CCC(C)(C)C(O)OCc1ccc(C(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid?
The InChIKey is JQIZLPBHYIEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-4-15(2,3)14(19)20-9-10-5-7-11(8-6-10)12(16)13(17)18/h5-8,12,14,16,19H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid?
2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-[(1-hydroxy-2,2-dimethylbutoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 71122612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).