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

C23H35F3O4 — CID 71196204

IUPAC2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=CC(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-13(2)11-22(21(5,6)7,23(24,25)26)20(28)30-18-10-15-8-16(18)17(9-15)19(27)29-12-14(3)4/h11,14-18H,8-10,12H2,1-7H3
InChIKeyQUVZCACLZHAPRS-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.70
Rot. Bonds6

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

2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 71196204) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID71196204
Molecular FormulaC23H35F3O4
Molecular Weight432.52 g/mol
Exact Mass432.25
IUPAC Name2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=CC(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-13(2)11-22(21(5,6)7,23(24,25)26)20(28)30-18-10-15-8-16(18)17(9-15)19(27)29-12-14(3)4/h11,14-18H,8-10,12H2,1-7H3
InChIKeyQUVZCACLZHAPRS-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

Bornyl oleate
CID 25085721
[6-(2,2,3,3,4,4,5,5-Octafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57628970
[6-(2,2,3,3,4,4,5,5,5-Nonafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 57793484
[6-(3,3,5,5-Tetrafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68219519
2-Bicyclo[2.2.1]heptanyl 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
CID 71196202
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoate
CID 71196203
Pentyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 71196206
2,2,2-Trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 88872570
2-(Trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 166956227
7-[3-[(E)-3-ethyloct-3-enoxy]-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215216
7-[(1R,2R,3S,4S)-3-(3-ethyloct-3-enoxy)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 54294161
(6-Ethyl-5-methyl-2-bicyclo[2.2.1]heptanyl) 2,4-dimethyl-2-propan-2-ylpent-3-enoate
CID 68070540

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (CID 71196204) is 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is CC(C)=CC(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QUVZCACLZHAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O4/c1-13(2)11-22(21(5,6)7,23(24,25)26)20(28)30-18-10-15-8-16(18)17(9-15)19(27)29-12-14(3)4/h11,14-18H,8-10,12H2,1-7H3.
What are the key properties of 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[2-tert-butyl-4-methyl-2-(trifluoromethyl)pent-3-enoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 71196204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).