propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate

C25H40O5 — CID 91337603

About propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate

propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate (PubChem CID 91337603) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate
• PubChem CID: 91337603
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate
• SMILES: CCCCCC1(CCC2=C(CC=CCCCC(=O)OC(C)C)C(=O)CC2)OCCO1
• InChI: InChI=1S/C25H40O5/c1-4-5-10-16-25(28-18-19-29-25)17-15-21-13-14-23(26)22(21)11-8-6-7-9-12-24(27)30-20(2)3/h6,8,20H,4-5,7,9-19H2,1-3H3
• InChIKey: NZPRZYGZUBINDI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate?

The IUPAC name of propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate (CID 91337603) is propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate.

What is the SMILES notation for propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate?

The canonical SMILES for propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate is CCCCCC1(CCC2=C(CC=CCCCC(=O)OC(C)C)C(=O)CC2)OCCO1.

What is the InChIKey of propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate?

The InChIKey is NZPRZYGZUBINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-5-10-16-25(28-18-19-29-25)17-15-21-13-14-23(26)22(21)11-8-6-7-9-12-24(27)30-20(2)3/h6,8,20H,4-5,7,9-19H2,1-3H3.

What are the key properties of propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate?

propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 420.59 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 91337603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).