[(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate

C32H40F6O4 — CID 20582890

About [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate

[(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate (PubChem CID 20582890) has the molecular formula C32H40F6O4 and a molecular weight of 602.66 g/mol. Its IUPAC name is [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
• PubChem CID: 20582890
• Molecular Formula: C32H40F6O4
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.28
• IUPAC Name: [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C2(C/C=C/C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC2)CCCC1OC(C)=O
• InChI: InChI=1S/C32H40F6O4/c1-20-23(8-5-10-26(20)41-21(2)39)11-12-24-9-6-15-28(4)25(24)13-14-27(28)29(18-19-29)16-7-17-30(31(33,34)35,32(36,37)38)42-22(3)40/h7,11-12,17,25-27H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,23-11-,24-12+
• InChIKey: BLSJREGBICQFBC-PQANKHNUSA-N
• XLogP: 8.88
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate?

The IUPAC name of [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate (CID 20582890) is [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate?

The canonical SMILES for [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C2(C/C=C/C(OC(C)=O)(C(F)(F)F)C(F)(F)F)CC2)CCCC1OC(C)=O.

What is the InChIKey of [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate?

The InChIKey is BLSJREGBICQFBC-PQANKHNUSA-N. The full InChI is InChI=1S/C32H40F6O4/c1-20-23(8-5-10-26(20)41-21(2)39)11-12-24-9-6-15-28(4)25(24)13-14-27(28)29(18-19-29)16-7-17-30(31(33,34)35,32(36,37)38)42-22(3)40/h7,11-12,17,25-27H,1,5-6,8-10,13-16,18-19H2,2-4H3/b17-7+,23-11-,24-12+.

What are the key properties of [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate?

[(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate has a molecular weight of 602.66 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate is sourced from PubChem (CID 20582890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).