2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid

C12H16O4 — CID 155817541

IUPAC2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2
InChIKeySXFKFRRXJUJGSS-YNSOAAEFSA-N
MW233.31 g/mol
LogP2.53
Rot. Bonds6

About 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid

2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid (PubChem CID 155817541) has the molecular formula C12H16O4 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
PubChem CID155817541
Molecular FormulaC12H16O4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Name2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2
InChIKeySXFKFRRXJUJGSS-YNSOAAEFSA-N
XLogP2.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The IUPAC name of 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid (CID 155817541) is 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The canonical SMILES for 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
The InChIKey is SXFKFRRXJUJGSS-YNSOAAEFSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2.
What are the key properties of 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid?
2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-(2,2,3,3,4,4,5,5,5-nonadeuteriopentyl)benzoic acid is sourced from PubChem (CID 155817541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).