1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H29F3O3 — CID 59203947

IUPAC1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H29F3O3/c1-5-25-11(4)26-18(24)19(20(21,22)23)8-12-6-15(19)17-14-7-13(16(12)17)9(2)10(14)3/h9-17H,5-8H2,1-4H3
InChIKeyPZBGEDGGKVATOA-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.65
Rot. Bonds4

About 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59203947) has the molecular formula C20H29F3O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59203947
Molecular FormulaC20H29F3O3
Molecular Weight374.44 g/mol
Exact Mass374.21
IUPAC Name1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H29F3O3/c1-5-25-11(4)26-18(24)19(20(21,22)23)8-12-6-15(19)17-14-7-13(16(12)17)9(2)10(14)3/h9-17H,5-8H2,1-4H3
InChIKeyPZBGEDGGKVATOA-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

Tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20743950
1,1,1,3,3,3-Hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20771669
Tert-butyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 20826543
[5,5-Difluoro-4-hydroxy-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57676543
Methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57959347
3,3-Difluorobutan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58100678
Ethoxymethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58205687
1,1,1,3,3-Pentafluoropropan-2-yl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58436103
CID 58699663
CID 58699663
CID 58699665
CID 58699665
CID 58699738
CID 58699738
Decyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58820941

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59203947) is 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCOC(C)OC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is PZBGEDGGKVATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O3/c1-5-25-11(4)26-18(24)19(20(21,22)23)8-12-6-15(19)17-14-7-13(16(12)17)9(2)10(14)3/h9-17H,5-8H2,1-4H3.
What are the key properties of 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59203947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).