pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

C24H37F3O4 — CID 71196206

IUPACpentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCOC(=O)C1CC2CC(OC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F)C1C2
InChIInChI=1S/C24H37F3O4/c1-7-8-9-10-30-20(28)18-12-16-11-17(18)19(13-16)31-21(29)23(14-15(2)3,22(4,5)6)24(25,26)27/h14,16-19H,7-13H2,1-6H3
InChIKeyVJSOHCSRPHHGAN-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.24
Rot. Bonds8

About pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71196206) has the molecular formula C24H37F3O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namepentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71196206
Molecular FormulaC24H37F3O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Namepentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCCCCOC(=O)C1CC2CC(OC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F)C1C2
InChIInChI=1S/C24H37F3O4/c1-7-8-9-10-30-20(28)18-12-16-11-17(18)19(13-16)31-21(29)23(14-15(2)3,22(4,5)6)24(25,26)27/h14,16-19H,7-13H2,1-6H3
InChIKeyVJSOHCSRPHHGAN-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (CID 71196206) is pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is CCCCCOC(=O)C1CC2CC(OC(=O)C(C=C(C)C)(C(C)(C)C)C(F)(F)F)C1C2.
What is the InChIKey of pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VJSOHCSRPHHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O4/c1-7-8-9-10-30-20(28)18-12-16-11-17(18)19(13-16)31-21(29)23(14-15(2)3,22(4,5)6)24(25,26)27/h14,16-19H,7-13H2,1-6H3.
What are the key properties of pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71196206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).