3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate

C33H52O5 — CID 59309314

About 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate

3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate (PubChem CID 59309314) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
• PubChem CID: 59309314
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
• SMILES: C=CC(=C)OCCCOC1(C#CC2(OCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1
• InChI: InChI=1S/C33H52O5/c1-6-12-29-14-18-32(19-15-29,37-26-10-24-35-28(5)8-3)22-23-33(20-16-30(13-7-2)17-21-33)38-27-11-25-36-31(34)9-4/h8-9,29-30H,3-7,10-21,24-27H2,1-2H3
• InChIKey: NTWNAGYABSTLAS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate?

The IUPAC name of 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate (CID 59309314) is 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate.

What is the SMILES notation for 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate?

The canonical SMILES for 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate is C=CC(=C)OCCCOC1(C#CC2(OCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1.

What is the InChIKey of 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate?

The InChIKey is NTWNAGYABSTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5/c1-6-12-29-14-18-32(19-15-29,37-26-10-24-35-28(5)8-3)22-23-33(20-16-30(13-7-2)17-21-33)38-27-11-25-36-31(34)9-4/h8-9,29-30H,3-7,10-21,24-27H2,1-2H3.

What are the key properties of 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate?

3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate has a molecular weight of 528.77 g/mol, XLogP of 7.71, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate is sourced from PubChem (CID 59309314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).