2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid

C9H10O4 — CID 156768989

IUPAC2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid
SMILES[2H]c1c(C([2H])([2H])C(=O)O)ccc(O)c1OC([2H])[2H]
InChIInChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D2,4D,5D2
InChIKeyQRMZSPFSDQBLIX-MZTCHHLRSA-N
MW187.21 g/mol
LogP1.03
Rot. Bonds4

About 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid

2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid (PubChem CID 156768989) has the molecular formula C9H10O4 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid
PubChem CID156768989
Molecular FormulaC9H10O4
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid
SMILES[2H]c1c(C([2H])([2H])C(=O)O)ccc(O)c1OC([2H])[2H]
InChIInChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D2,4D,5D2
InChIKeyQRMZSPFSDQBLIX-MZTCHHLRSA-N
XLogP1.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dideuterio-2-(2,5,6-trideuterio-4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)acetic acid
CID 51038740
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
4-(fluoromethyl)-2-methoxyphenol
CID 84650348
3-(3-ethoxy-4-hydroxyphenyl)-2-oxopropanoic acid
CID 16781603
2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951356
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid (CID 156768989) is 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid is [2H]c1c(C([2H])([2H])C(=O)O)ccc(O)c1OC([2H])[2H].
What is the InChIKey of 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid?
The InChIKey is QRMZSPFSDQBLIX-MZTCHHLRSA-N. The full InChI is InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/i1D2,4D,5D2.
What are the key properties of 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid?
2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid has a molecular weight of 187.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[2-deuterio-3-(dideuteriomethoxy)-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 156768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).