ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C25H35ClO5 — CID 88665088

About ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 88665088) has the molecular formula C25H35ClO5 and a molecular weight of 451.00 g/mol. Its IUPAC name is ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
• PubChem CID: 88665088
• Molecular Formula: C25H35ClO5
• Molecular Weight: 451.00 g/mol
• Exact Mass: 450.22
• IUPAC Name: ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
• SMILES: CCOC(=O)CCCCC1=CC2CC(OC(C)=O)C(C=C(Cl)C(=O)C3CCCC3)C2C1
• InChI: InChI=1S/C25H35ClO5/c1-3-30-24(28)11-7-4-8-17-12-19-14-23(31-16(2)27)21(20(19)13-17)15-22(26)25(29)18-9-5-6-10-18/h12,15,18-21,23H,3-11,13-14H2,1-2H3
• InChIKey: DGGGGDXDUYJIAO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 88665088) is ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

What is the SMILES notation for ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The canonical SMILES for ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is CCOC(=O)CCCCC1=CC2CC(OC(C)=O)C(C=C(Cl)C(=O)C3CCCC3)C2C1.

What is the InChIKey of ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

The InChIKey is DGGGGDXDUYJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO5/c1-3-30-24(28)11-7-4-8-17-12-19-14-23(31-16(2)27)21(20(19)13-17)15-22(26)25(29)18-9-5-6-10-18/h12,15,18-21,23H,3-11,13-14H2,1-2H3.

What are the key properties of ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?

ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 451.00 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-acetyloxy-6-(2-chloro-3-cyclopentyl-3-oxoprop-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 88665088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).