2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid

C33H38O5 — CID 22727911

About 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid (PubChem CID 22727911) has the molecular formula C33H38O5 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid
• PubChem CID: 22727911
• Molecular Formula: C33H38O5
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.27
• IUPAC Name: 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid
• SMILES: CCCc1ccc2c(c1)C=Cc1ccc(CC)cc1C2OCCOc1ccc(CC(OCC)C(=O)O)cc1
• InChI: InChI=1S/C33H38O5/c1-4-7-24-11-17-29-27(20-24)14-13-26-12-8-23(5-2)21-30(26)32(29)38-19-18-37-28-15-9-25(10-16-28)22-31(33(34)35)36-6-3/h8-17,20-21,31-32H,4-7,18-19,22H2,1-3H3,(H,34,35)
• InChIKey: OHPQIWSCDWFJKP-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid (CID 22727911) is 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid is CCCc1ccc2c(c1)C=Cc1ccc(CC)cc1C2OCCOc1ccc(CC(OCC)C(=O)O)cc1.

What is the InChIKey of 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

The InChIKey is OHPQIWSCDWFJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O5/c1-4-7-24-11-17-29-27(20-24)14-13-26-12-8-23(5-2)21-30(26)32(29)38-19-18-37-28-15-9-25(10-16-28)22-31(33(34)35)36-6-3/h8-17,20-21,31-32H,4-7,18-19,22H2,1-3H3,(H,34,35).

What are the key properties of 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid has a molecular weight of 514.66 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[(5-ethyl-13-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)oxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).