8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid

C15H16O4 — CID 68954552

IUPAC8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid
SMILESC=CCOC(=O)C1=C(C(=O)O)C2C=CC1CC=CC2
InChIInChI=1S/C15H16O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-11H,1,5-6,9H2,(H,16,17)
InChIKeyNCPQGZCXWGGWLW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.25
Rot. Bonds4

About 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid

8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid (PubChem CID 68954552) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid.

Molecular Properties

Compound Name8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid
PubChem CID68954552
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid
SMILESC=CCOC(=O)C1=C(C(=O)O)C2C=CC1CC=CC2
InChIInChI=1S/C15H16O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-11H,1,5-6,9H2,(H,16,17)
InChIKeyNCPQGZCXWGGWLW-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid?
The IUPAC name of 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid (CID 68954552) is 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid.
What is the SMILES notation for 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid?
The canonical SMILES for 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid is C=CCOC(=O)C1=C(C(=O)O)C2C=CC1CC=CC2.
What is the InChIKey of 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid?
The InChIKey is NCPQGZCXWGGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-9-19-15(18)13-11-6-4-3-5-10(7-8-11)12(13)14(16)17/h2-4,7-8,10-11H,1,5-6,9H2,(H,16,17).
What are the key properties of 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid?
8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enoxycarbonylbicyclo[4.2.2]deca-3,7,9-triene-7-carboxylic acid is sourced from PubChem (CID 68954552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).