2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid

C15H14O10 — CID 22561140

IUPAC2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C15H14O10/c16-7-4-8(17)6-9(5-7)25-13(24)15(12(22)23)3-1-2-14(15,10(18)19)11(20)21/h4-6,16-17H,1-3H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDGOLTXWJVIEZBL-UHFFFAOYSA-N
MW354.27 g/mol
LogP0.41
Rot. Bonds5

About 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid

2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid (PubChem CID 22561140) has the molecular formula C15H14O10 and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
PubChem CID22561140
Molecular FormulaC15H14O10
Molecular Weight354.27 g/mol
Exact Mass354.06
IUPAC Name2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C15H14O10/c16-7-4-8(17)6-9(5-7)25-13(24)15(12(22)23)3-1-2-14(15,10(18)19)11(20)21/h4-6,16-17H,1-3H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyDGOLTXWJVIEZBL-UHFFFAOYSA-N
XLogP0.41
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The IUPAC name of 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid (CID 22561140) is 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The canonical SMILES for 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid is O=C(O)C1(C(=O)O)CCCC1(C(=O)O)C(=O)Oc1cc(O)cc(O)c1.
What is the InChIKey of 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
The InChIKey is DGOLTXWJVIEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O10/c16-7-4-8(17)6-9(5-7)25-13(24)15(12(22)23)3-1-2-14(15,10(18)19)11(20)21/h4-6,16-17H,1-3H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid?
2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 0.41, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 22561140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).