2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid

C14H20O4 — CID 62399032

IUPAC2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid
SMILESCCC(C(=O)O)C(C)(O)CCc1ccc(O)cc1
InChIInChI=1S/C14H20O4/c1-3-12(13(16)17)14(2,18)9-8-10-4-6-11(15)7-5-10/h4-7,12,15,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMJWPMZZQQZPZDA-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds6

About 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid

2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid (PubChem CID 62399032) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid
PubChem CID62399032
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid
SMILESCCC(C(=O)O)C(C)(O)CCc1ccc(O)cc1
InChIInChI=1S/C14H20O4/c1-3-12(13(16)17)14(2,18)9-8-10-4-6-11(15)7-5-10/h4-7,12,15,18H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyMJWPMZZQQZPZDA-UHFFFAOYSA-N
XLogP2.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-difluorobutyl)phenol
CID 84660566
4-butylphenol;propanoic acid
CID 70308169
2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid
CID 63704057
2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
CID 62399034
[(2R)-1-hydroxy-4-(4-hydroxyphenyl)-2-methylbutan-2-yl]carbamic acid
CID 68992190
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
CID 58897702
3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoic acid
CID 115039955
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-methylpentanamide
CID 67514620
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
2-benzyl-3-butan-2-yl-4-methyl-3-(2-phenylethyl)hexanoic acid
CID 141045507

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid?
The IUPAC name of 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid (CID 62399032) is 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid.
What is the SMILES notation for 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid?
The canonical SMILES for 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid is CCC(C(=O)O)C(C)(O)CCc1ccc(O)cc1.
What is the InChIKey of 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid?
The InChIKey is MJWPMZZQQZPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-12(13(16)17)14(2,18)9-8-10-4-6-11(15)7-5-10/h4-7,12,15,18H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid?
2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid is sourced from PubChem (CID 62399032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).