ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate

C16H23F3O3 — CID 11645443

IUPACethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
SMILESCCCCCCC/C=C1\CC1(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-3-5-6-7-8-9-10-12-11-15(12,14(21)22-4-2)13(20)16(17,18)19/h10H,3-9,11H2,1-2H3/b12-10+
InChIKeyHLUGSUPXUSTHIJ-ZRDIBKRKSA-N
MW320.35 g/mol
LogP4.36
Rot. Bonds9

About ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate

ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate (PubChem CID 11645443) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
PubChem CID11645443
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Nameethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
SMILESCCCCCCC/C=C1\CC1(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-3-5-6-7-8-9-10-12-11-15(12,14(21)22-4-2)13(20)16(17,18)19/h10H,3-9,11H2,1-2H3/b12-10+
InChIKeyHLUGSUPXUSTHIJ-ZRDIBKRKSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
CID 73040566
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11346161
ethyl (E)-2-acetyl-2-methyldodec-4-enoate
CID 134900562
ethyl (2E)-1-acetyl-2-pentylidenecyclopropane-1-carboxylate
CID 12168286
Ethyl 2-acetyl-5-hexyl-2-(3-hexylnon-2-enyl)undec-4-enoate
CID 11071655

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate (CID 11645443) is ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate is CCCCCCC/C=C1\CC1(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate?
The InChIKey is HLUGSUPXUSTHIJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-3-5-6-7-8-9-10-12-11-15(12,14(21)22-4-2)13(20)16(17,18)19/h10H,3-9,11H2,1-2H3/b12-10+.
What are the key properties of ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate?
ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11645443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).