(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate

C10H8O9 — CID 57255008

IUPAC(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
SMILESCc1c(OC(=O)O)cc(OC(=O)O)cc1OC(=O)O
InChIInChI=1S/C10H8O9/c1-4-6(18-9(13)14)2-5(17-8(11)12)3-7(4)19-10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyFGFMULHURHTAOV-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.17
Rot. Bonds3

About (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate

(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate (PubChem CID 57255008) has the molecular formula C10H8O9 and a molecular weight of 272.17 g/mol. Its IUPAC name is (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
PubChem CID57255008
Molecular FormulaC10H8O9
Molecular Weight272.17 g/mol
Exact Mass272.02
IUPAC Name(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate
SMILESCc1c(OC(=O)O)cc(OC(=O)O)cc1OC(=O)O
InChIInChI=1S/C10H8O9/c1-4-6(18-9(13)14)2-5(17-8(11)12)3-7(4)19-10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyFGFMULHURHTAOV-UHFFFAOYSA-N
XLogP2.17
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate?
The IUPAC name of (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate (CID 57255008) is (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate?
The canonical SMILES for (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate is Cc1c(OC(=O)O)cc(OC(=O)O)cc1OC(=O)O.
What is the InChIKey of (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate?
The InChIKey is FGFMULHURHTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O9/c1-4-6(18-9(13)14)2-5(17-8(11)12)3-7(4)19-10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate?
(3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate has a molecular weight of 272.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicarboxyoxy-2-methylphenyl) hydrogen carbonate is sourced from PubChem (CID 57255008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).