diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate

C18H27F3O4 — CID 166443094

IUPACdiethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C(=C(C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-7-24-15(22)17(16(23)25-8-2)9-12(17)14(18(19,20)21)13(10(3)4)11(5)6/h10-12H,7-9H2,1-6H3
InChIKeyCBIWHEZUKVTJOI-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.29
Rot. Bonds7

About diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate

diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate (PubChem CID 166443094) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
PubChem CID166443094
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Namediethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C(=C(C(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-7-24-15(22)17(16(23)25-8-2)9-12(17)14(18(19,20)21)13(10(3)4)11(5)6/h10-12H,7-9H2,1-6H3
InChIKeyCBIWHEZUKVTJOI-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166439840
Dimethyl 2-(1-cyclohexylidene-2,2,2-trifluoroethyl)cyclopropane-1,1-dicarboxylate
CID 166443093
diethyl (6S)-6-[(1R)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
CID 101262362
Diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate
CID 177306740
diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
CID 10804177
Diethyl 5,6-dimethylspiro[2.5]oct-5-ene-8,8-dicarboxylate
CID 11357965
Diethyl 2-(4,8-dimethylnona-1,2,7-trien-4-yl)propanedioate
CID 11347384
Diethyl 2-(3-cyclopropylidenebutyl)propanedioate
CID 11572407
Dimethyl 2-(2,2-dimethyl-3-propan-2-ylidenecyclopropyl)propanedioate
CID 101064474
Diethyl 2-buta-2,3-dien-2-ylcyclopropane-1,1-dicarboxylate
CID 101858662
diethyl 2-(2-cyclopropylideneethyl)-2-[(2E)-2-(3-methoxycarbonylcyclopentylidene)ethyl]propanedioate
CID 122365308

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate (CID 166443094) is diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1C(=C(C(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The InChIKey is CBIWHEZUKVTJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-7-24-15(22)17(16(23)25-8-2)9-12(17)14(18(19,20)21)13(10(3)4)11(5)6/h10-12H,7-9H2,1-6H3.
What are the key properties of diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 166443094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).