5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

C10H13O10P — CID 82

IUPAC5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESC=C(OC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O)C(=O)O
InChIInChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyQUTYKIXIUDQOLK-UHFFFAOYSA-N
MW324.18 g/mol
LogP-0.78
Rot. Bonds6

About 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid

5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 82) has the molecular formula C10H13O10P and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID82
Molecular FormulaC10H13O10P
Molecular Weight324.18 g/mol
Exact Mass324.02
IUPAC Name5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESC=C(OC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O)C(=O)O
InChIInChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyQUTYKIXIUDQOLK-UHFFFAOYSA-N
XLogP-0.78
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid (CID 82) is 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is C=C(OC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O)C(=O)O.
What is the InChIKey of 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is QUTYKIXIUDQOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18).
What are the key properties of 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid?
5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of -0.78, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxyethenoxy)-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 82), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).