3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid

C19H16O10 — CID 129303917

IUPAC3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
SMILESCC(C)(c1ccc(O)c(C(=O)O)c1C(=O)O)c1ccc(O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H16O10/c1-19(2,7-3-5-9(20)13(17(26)27)11(7)15(22)23)8-4-6-10(21)14(18(28)29)12(8)16(24)25/h3-6,20-21H,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyFBPPRGFURRTKAT-UHFFFAOYSA-N
MW404.33 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid

3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid (PubChem CID 129303917) has the molecular formula C19H16O10 and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid.

Molecular Properties

Compound Name3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
PubChem CID129303917
Molecular FormulaC19H16O10
Molecular Weight404.33 g/mol
Exact Mass404.07
IUPAC Name3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid
SMILESCC(C)(c1ccc(O)c(C(=O)O)c1C(=O)O)c1ccc(O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C19H16O10/c1-19(2,7-3-5-9(20)13(17(26)27)11(7)15(22)23)8-4-6-10(21)14(18(28)29)12(8)16(24)25/h3-6,20-21H,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyFBPPRGFURRTKAT-UHFFFAOYSA-N
XLogP2.22
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid?
The IUPAC name of 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid (CID 129303917) is 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid.
What is the SMILES notation for 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid?
The canonical SMILES for 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid is CC(C)(c1ccc(O)c(C(=O)O)c1C(=O)O)c1ccc(O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid?
The InChIKey is FBPPRGFURRTKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O10/c1-19(2,7-3-5-9(20)13(17(26)27)11(7)15(22)23)8-4-6-10(21)14(18(28)29)12(8)16(24)25/h3-6,20-21H,1-2H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid?
3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid has a molecular weight of 404.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dicarboxy-4-hydroxyphenyl)propan-2-yl]-6-hydroxyphthalic acid is sourced from PubChem (CID 129303917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).