5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid

C18H18O7 — CID 87186736

IUPAC5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid
SMILESO=C(OC(=O)C1=C2CC(C1)C(C(=O)O)C2)C1=C2CC(C1)C(C(=O)O)C2
InChIInChI=1S/C18H18O7/c19-15(20)11-3-9-1-7(11)5-13(9)17(23)25-18(24)14-6-8-2-10(14)4-12(8)16(21)22/h7-8,11-12H,1-6H2,(H,19,20)(H,21,22)
InChIKeyLYUCLGMKHLYSQS-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.68
Rot. Bonds4

About 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid

5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid (PubChem CID 87186736) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid
PubChem CID87186736
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid
SMILESO=C(OC(=O)C1=C2CC(C1)C(C(=O)O)C2)C1=C2CC(C1)C(C(=O)O)C2
InChIInChI=1S/C18H18O7/c19-15(20)11-3-9-1-7(11)5-13(9)17(23)25-18(24)14-6-8-2-10(14)4-12(8)16(21)22/h7-8,11-12H,1-6H2,(H,19,20)(H,21,22)
InChIKeyLYUCLGMKHLYSQS-UHFFFAOYSA-N
XLogP1.68
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid?
The IUPAC name of 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid (CID 87186736) is 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid.
What is the SMILES notation for 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid?
The canonical SMILES for 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid is O=C(OC(=O)C1=C2CC(C1)C(C(=O)O)C2)C1=C2CC(C1)C(C(=O)O)C2.
What is the InChIKey of 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid?
The InChIKey is LYUCLGMKHLYSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c19-15(20)11-3-9-1-7(11)5-13(9)17(23)25-18(24)14-6-8-2-10(14)4-12(8)16(21)22/h7-8,11-12H,1-6H2,(H,19,20)(H,21,22).
What are the key properties of 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid?
5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxybicyclo[2.2.1]hept-1-ene-2-carbonyl)oxycarbonylbicyclo[2.2.1]hept-4-ene-2-carboxylic acid is sourced from PubChem (CID 87186736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).