3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid

C12H16O4 — CID 62396805

IUPAC3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILESCCC(O)(c1ccc(O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-12(16,8(2)11(14)15)9-4-6-10(13)7-5-9/h4-8,13,16H,3H2,1-2H3,(H,14,15)
InChIKeyUAHNNPSMGNLTFH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.71
Rot. Bonds4

About 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid

3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 62396805) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
PubChem CID62396805
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILESCCC(O)(c1ccc(O)cc1)C(C)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-12(16,8(2)11(14)15)9-4-6-10(13)7-5-9/h4-8,13,16H,3H2,1-2H3,(H,14,15)
InChIKeyUAHNNPSMGNLTFH-UHFFFAOYSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoate
CID 62393285
4-[1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol
CID 90893051
ethyl 2-fluoro-3-hydroxy-3-(4-hydroxyphenyl)pentanoate
CID 79366102
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
3-hydroxy-3-(4-methylphenyl)-2-propylpentanoic acid
CID 83042975
2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
CID 87184437
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
(4-hydroxy-4-phenylhexan-3-yl)carbamic acid
CID 20975817
4-[(2R)-2-aminobutan-2-yl]phenol
CID 130649235

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid?
The IUPAC name of 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 62396805) is 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid.
What is the SMILES notation for 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid?
The canonical SMILES for 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid is CCC(O)(c1ccc(O)cc1)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid?
The InChIKey is UAHNNPSMGNLTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-12(16,8(2)11(14)15)9-4-6-10(13)7-5-9/h4-8,13,16H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid?
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 62396805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).