2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid

C8H8O4 — CID 10797206

IUPAC2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
SMILES[2H]c1cc(CC(=O)O)cc(O)c1O
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/i2D
InChIKeyCFFZDZCDUFSOFZ-VMNATFBRSA-N
MW169.15 g/mol
LogP0.72
Rot. Bonds2

About 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid

2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid (PubChem CID 10797206) has the molecular formula C8H8O4 and a molecular weight of 169.15 g/mol. Its IUPAC name is 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
PubChem CID10797206
Molecular FormulaC8H8O4
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid
SMILES[2H]c1cc(CC(=O)O)cc(O)c1O
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/i2D
InChIKeyCFFZDZCDUFSOFZ-VMNATFBRSA-N
XLogP0.72
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[4-(cyanomethyl)-3-hydroxyphenyl]acetic acid
CID 91883656
acetyl chloride;2-(3,4-dihydroxyphenyl)acetic acid;methyl 2-(3,4-dihydroxyphenyl)acetate
CID 160505417
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
2-[4-hydroxy-3-(2-oxoethyl)phenyl]acetic acid
CID 19857297
2-(4-bromo-2-deuteriophenyl)acetic acid
CID 176551490
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
2-[3-[(1-amino-2-chloroethylidene)amino]-4-hydroxyphenyl]acetic acid
CID 169366497
2-[3-(4-bromobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170498007
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915

Frequently Asked Questions

What is the IUPAC name of 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid (CID 10797206) is 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid is [2H]c1cc(CC(=O)O)cc(O)c1O.
What is the InChIKey of 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid?
The InChIKey is CFFZDZCDUFSOFZ-VMNATFBRSA-N. The full InChI is InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/i2D.
What are the key properties of 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid?
2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid has a molecular weight of 169.15 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-deuterio-4,5-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 10797206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).