bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)

C55H54N2O10 — CID 159246962

About bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)

bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate) (PubChem CID 159246962) has the molecular formula C55H54N2O10 and a molecular weight of 903.04 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate).

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
• PubChem CID: 159246962
• Molecular Formula: C55H54N2O10
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.38
• IUPAC Name: bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
• SMILES: C1CC2CCC1C2.C=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.C=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC
• InChI: InChI=1S/2C24H21NO5.C7H12/c2*1-4-7-8-9-10-11-12-13-20-14-16-21(17-15-20)28-18-22(19-29-23(26)5-2)30-24(27)25-6-3;1-2-7-4-3-6(1)5-7/h2*5,14-17,22H,2,6,18-19H2,1,3H3,(H,25,27);6-7H,1-5H2
• InChIKey: KUULWTIUPXENQU-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)?

The IUPAC name of bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate) (CID 159246962) is bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate).

What is the SMILES notation for bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)?

The canonical SMILES for bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate) is C1CC2CCC1C2.C=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.C=CC(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.

What is the InChIKey of bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)?

The InChIKey is KUULWTIUPXENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21NO5.C7H12/c2*1-4-7-8-9-10-11-12-13-20-14-16-21(17-15-20)28-18-22(19-29-23(26)5-2)30-24(27)25-6-3;1-2-7-4-3-6(1)5-7/h2*5,14-17,22H,2,6,18-19H2,1,3H3,(H,25,27);6-7H,1-5H2.

What are the key properties of bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)?

bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate) has a molecular weight of 903.04 g/mol, XLogP of 6.78, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate) is sourced from PubChem (CID 159246962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).