3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C25H32O8 — CID 21249714

IUPAC3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(COC(=O)C1C2C=CC(C2)C1C(=O)O)COC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C25H32O8/c1-3-25(4-2,11-32-23(30)19-15-7-5-13(9-15)17(19)21(26)27)12-33-24(31)20-16-8-6-14(10-16)18(20)22(28)29/h5-8,13-20H,3-4,9-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyFJQLJWKUCRLFJL-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.92
Rot. Bonds10

About 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 21249714) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID21249714
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(CC)(COC(=O)C1C2C=CC(C2)C1C(=O)O)COC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C25H32O8/c1-3-25(4-2,11-32-23(30)19-15-7-5-13(9-15)17(19)21(26)27)12-33-24(31)20-16-8-6-14(10-16)18(20)22(28)29/h5-8,13-20H,3-4,9-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyFJQLJWKUCRLFJL-UHFFFAOYSA-N
XLogP2.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 21249714) is 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(CC)(COC(=O)C1C2C=CC(C2)C1C(=O)O)COC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FJQLJWKUCRLFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-3-25(4-2,11-32-23(30)19-15-7-5-13(9-15)17(19)21(26)27)12-33-24(31)20-16-8-6-14(10-16)18(20)22(28)29/h5-8,13-20H,3-4,9-12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 460.52 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)oxymethyl]-2-ethylbutoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 21249714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).