11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate

C37H52N2O5 — CID 68612946

About 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate

11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate (PubChem CID 68612946) has the molecular formula C37H52N2O5 and a molecular weight of 604.83 g/mol. Its IUPAC name is 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
• PubChem CID: 68612946
• Molecular Formula: C37H52N2O5
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.39
• IUPAC Name: 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
• SMILES: C=CCC1CCC(COc2ccc(C=CC(=O)OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
• InChI: InChI=1S/C37H52N2O5/c1-2-12-29-13-15-31(16-14-29)28-44-35-20-17-30(18-21-35)19-22-36(40)42-23-10-8-6-4-3-5-7-9-11-24-43-37(41)32-25-33(38)27-34(39)26-32/h2,17-22,25-27,29,31H,1,3-16,23-24,28,38-39H2
• InChIKey: KVXUHJIJBKXBPT-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 113.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate?

The IUPAC name of 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate (CID 68612946) is 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate.

What is the SMILES notation for 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate?

The canonical SMILES for 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate is C=CCC1CCC(COc2ccc(C=CC(=O)OCCCCCCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1.

What is the InChIKey of 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate?

The InChIKey is KVXUHJIJBKXBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O5/c1-2-12-29-13-15-31(16-14-29)28-44-35-20-17-30(18-21-35)19-22-36(40)42-23-10-8-6-4-3-5-7-9-11-24-43-37(41)32-25-33(38)27-34(39)26-32/h2,17-22,25-27,29,31H,1,3-16,23-24,28,38-39H2.

What are the key properties of 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate?

11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate has a molecular weight of 604.83 g/mol, XLogP of 8.54, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate is sourced from PubChem (CID 68612946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).