cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate

C23H33O17+ — CID 158133592

IUPACcyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
SMILESCO.COC(=O)C1CC(C(=O)OC)C(C(=O)OC)C1C(=O)OC.O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O.[H+]
InChIInChI=1S/C13H18O8.C9H10O8.CH4O/c1-18-10(14)6-5-7(11(15)19-2)9(13(17)21-4)8(6)12(16)20-3;10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15;1-2/h6-9H,5H2,1-4H3;2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2H,1H3/p+1
InChIKeyFTBNZUGTBNORQH-UHFFFAOYSA-O
MW581.50 g/mol
LogP-1.54
Rot. Bonds8

About cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate

cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate (PubChem CID 158133592) has the molecular formula C23H33O17+ and a molecular weight of 581.50 g/mol. Its IUPAC name is cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Namecyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
PubChem CID158133592
Molecular FormulaC23H33O17+
Molecular Weight581.50 g/mol
Exact Mass581.17
IUPAC Namecyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate
SMILESCO.COC(=O)C1CC(C(=O)OC)C(C(=O)OC)C1C(=O)OC.O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O.[H+]
InChIInChI=1S/C13H18O8.C9H10O8.CH4O/c1-18-10(14)6-5-7(11(15)19-2)9(13(17)21-4)8(6)12(16)20-3;10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15;1-2/h6-9H,5H2,1-4H3;2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2H,1H3/p+1
InChIKeyFTBNZUGTBNORQH-UHFFFAOYSA-O
XLogP-1.54
TPSA274.63 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate?
The IUPAC name of cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate (CID 158133592) is cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate?
The canonical SMILES for cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate is CO.COC(=O)C1CC(C(=O)OC)C(C(=O)OC)C1C(=O)OC.O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O.[H+].
What is the InChIKey of cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate?
The InChIKey is FTBNZUGTBNORQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18O8.C9H10O8.CH4O/c1-18-10(14)6-5-7(11(15)19-2)9(13(17)21-4)8(6)12(16)20-3;10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15;1-2/h6-9H,5H2,1-4H3;2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);2H,1H3/p+1.
What are the key properties of cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate?
cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate has a molecular weight of 581.50 g/mol, XLogP of -1.54, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,2,3,4-tetracarboxylic acid;hydron;methanol;tetramethyl cyclopentane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 158133592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).