2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid

C12H16O4 — CID 62399034

IUPAC2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)C(C)(O)c1cccc(O)c1
InChIInChI=1S/C12H16O4/c1-3-10(11(14)15)12(2,16)8-5-4-6-9(13)7-8/h4-7,10,13,16H,3H2,1-2H3,(H,14,15)
InChIKeyPVWJFGDNSPYOQK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.71
Rot. Bonds4

About 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid

2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid (PubChem CID 62399034) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
PubChem CID62399034
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
SMILESCCC(C(=O)O)C(C)(O)c1cccc(O)c1
InChIInChI=1S/C12H16O4/c1-3-10(11(14)15)12(2,16)8-5-4-6-9(13)7-8/h4-7,10,13,16H,3H2,1-2H3,(H,14,15)
InChIKeyPVWJFGDNSPYOQK-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

3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
CID 62398430
2-ethyl-3-(4-fluorophenyl)-3-hydroxybutanoic acid
CID 62398213
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
CID 83042660
2-amino-2-(3-hydroxyphenyl)butanoic acid
CID 21079809
4-hydroxy-4-(3-hydroxyphenyl)pentanoic acid
CID 66323839
2-(3-hydroxyphenyl)-2-methylpentanoic acid
CID 150101497
3-(4-ethoxyphenyl)-2-ethyl-3-hydroxybutanoic acid
CID 55139482
3-[(2R,3R)-4-(dimethylamino)-2-hydroxy-3-methylbutan-2-yl]phenol;hydrochloride
CID 70159443
3-[1,1-bis(3-hydroxyphenyl)ethyl]phenol
CID 20564680
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
2-cyclopropyl-2-(3-hydroxyphenyl)propanoic acid
CID 83833276
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid?
The IUPAC name of 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid (CID 62399034) is 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid?
The canonical SMILES for 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid is CCC(C(=O)O)C(C)(O)c1cccc(O)c1.
What is the InChIKey of 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid?
The InChIKey is PVWJFGDNSPYOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-10(11(14)15)12(2,16)8-5-4-6-9(13)7-8/h4-7,10,13,16H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid?
2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic 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 2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 62399034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).