tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

C24H34F6O3 — CID 20771667

IUPACtert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC1C(C)C2CC1C1C3CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C24H34F6O3/c1-11-12(2)16-8-15(11)19-13-6-14(17(7-13)20(16)19)9-22(23(25,26)27,24(28,29)30)32-10-18(31)33-21(3,4)5/h11-17,19-20H,6-10H2,1-5H3
InChIKeyKERNXROPPXIUMH-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 20771667) has the molecular formula C24H34F6O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID20771667
Molecular FormulaC24H34F6O3
Molecular Weight484.52 g/mol
Exact Mass484.24
IUPAC Nametert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCC1C(C)C2CC1C1C3CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C24H34F6O3/c1-11-12(2)16-8-15(11)19-13-6-14(17(7-13)20(16)19)9-22(23(25,26)27,24(28,29)30)32-10-18(31)33-21(3,4)5/h11-17,19-20H,6-10H2,1-5H3
InChIKeyKERNXROPPXIUMH-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate with MolForge

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Related Compounds

Tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyacetate
CID 20743958
Tert-butyl 2-[1,1,1,3,3,3-hexafluoro-2-[(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
CID 20756307
Tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771673
Tert-butyl 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 20771674
Tert-butyl 2-[1,1,1-trifluoro-2-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl]oxyacetate
CID 58205903
(11-Methyl-11-tetracyclo[5.3.1.03,9.05,9]undecanyl) 2-[1,1,1,3,3,3-hexafluoro-2-[(6-propan-2-yl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl]oxyacetate
CID 58722788
Tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxypropanoate
CID 58860318
[1,1,1,3,3,3-Hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] 2,2-dimethylpropanoate
CID 58861632
4-Tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-difluoropropanoate
CID 59602470
tert-butyl 2-[2-[[(1R)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 89339390
tert-butyl 2-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
CID 89363042
Tert-butyl 2-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate;2,3-dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 90886865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 20771667) is tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CC1C(C)C2CC1C1C3CC(CC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is KERNXROPPXIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O3/c1-11-12(2)16-8-15(11)19-13-6-14(17(7-13)20(16)19)9-22(23(25,26)27,24(28,29)30)32-10-18(31)33-21(3,4)5/h11-17,19-20H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate has a molecular weight of 484.52 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 20771667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).