4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate

C47H89NO5 — CID 176810844

About 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate

4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate (PubChem CID 176810844) has the molecular formula C47H89NO5 and a molecular weight of 748.23 g/mol. Its IUPAC name is 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate.

Molecular Properties

• Compound Name: 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
• PubChem CID: 176810844
• Molecular Formula: C47H89NO5
• Molecular Weight: 748.23 g/mol
• Exact Mass: 747.67
• IUPAC Name: 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
• SMILES: CCCCCCCC/C(=C\C(=O)OCCCCN(CCCO)CCCCOC(=O)/C=C(/CCCCCCC)CCCCCCCC)CCCCCCC
• InChI: InChI=1S/C47H89NO5/c1-5-9-13-17-21-25-34-44(32-23-19-15-11-7-3)42-46(50)52-40-29-27-36-48(38-31-39-49)37-28-30-41-53-47(51)43-45(33-24-20-16-12-8-4)35-26-22-18-14-10-6-2/h42-43,49H,5-41H2,1-4H3/b44-42-,45-43-
• InChIKey: VNIDOWNASZRJFV-KORGAQCJSA-N
• XLogP: 13.39
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.23
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate?

The IUPAC name of 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate (CID 176810844) is 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate.

What is the SMILES notation for 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate?

The canonical SMILES for 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate is CCCCCCCC/C(=C\C(=O)OCCCCN(CCCO)CCCCOC(=O)/C=C(/CCCCCCC)CCCCCCCC)CCCCCCC.

What is the InChIKey of 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate?

The InChIKey is VNIDOWNASZRJFV-KORGAQCJSA-N. The full InChI is InChI=1S/C47H89NO5/c1-5-9-13-17-21-25-34-44(32-23-19-15-11-7-3)42-46(50)52-40-29-27-36-48(38-31-39-49)37-28-30-41-53-47(51)43-45(33-24-20-16-12-8-4)35-26-22-18-14-10-6-2/h42-43,49H,5-41H2,1-4H3/b44-42-,45-43-.

What are the key properties of 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate?

4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate has a molecular weight of 748.23 g/mol, XLogP of 13.39, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate is sourced from PubChem (CID 176810844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).