4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H17Cl2FO2 — CID 54121965

IUPAC4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C(F)=CCC
InChIInChI=1S/C15H17Cl2FO2/c1-5-7-10(18)11(6-2)20-14(19)13-9(8-12(16)17)15(13,3)4/h2,7-9,11,13H,5H2,1,3-4H3
InChIKeyNOIMHERNBWWYFY-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.39
Rot. Bonds5

About 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54121965) has the molecular formula C15H17Cl2FO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54121965
Molecular FormulaC15H17Cl2FO2
Molecular Weight319.20 g/mol
Exact Mass318.06
IUPAC Name4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESC#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C(F)=CCC
InChIInChI=1S/C15H17Cl2FO2/c1-5-7-10(18)11(6-2)20-14(19)13-9(8-12(16)17)15(13,3)4/h2,7-9,11,13H,5H2,1,3-4H3
InChIKeyNOIMHERNBWWYFY-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54121965) is 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is C#CC(OC(=O)C1C(C=C(Cl)Cl)C1(C)C)C(F)=CCC.
What is the InChIKey of 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NOIMHERNBWWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2FO2/c1-5-7-10(18)11(6-2)20-14(19)13-9(8-12(16)17)15(13,3)4/h2,7-9,11,13H,5H2,1,3-4H3.
What are the key properties of 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 319.20 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorohept-4-en-1-yn-3-yl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54121965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).