1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

C15H23F3O — CID 142003728

IUPAC1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=C(OCC(C)(C)CC)CCC(C(F)(F)F)=C1
InChIInChI=1S/C15H23F3O/c1-5-11-9-12(15(16,17)18)7-8-13(11)19-10-14(3,4)6-2/h9H,5-8,10H2,1-4H3
InChIKeyVLLLCYCAWRCQDN-UHFFFAOYSA-N
MW276.34 g/mol
LogP5.39
Rot. Bonds5

About 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene

1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 142003728) has the molecular formula C15H23F3O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID142003728
Molecular FormulaC15H23F3O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCC1=C(OCC(C)(C)CC)CCC(C(F)(F)F)=C1
InChIInChI=1S/C15H23F3O/c1-5-11-9-12(15(16,17)18)7-8-13(11)19-10-14(3,4)6-2/h9H,5-8,10H2,1-4H3
InChIKeyVLLLCYCAWRCQDN-UHFFFAOYSA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 142003728) is 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is CCC1=C(OCC(C)(C)CC)CCC(C(F)(F)F)=C1.
What is the InChIKey of 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VLLLCYCAWRCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O/c1-5-11-9-12(15(16,17)18)7-8-13(11)19-10-14(3,4)6-2/h9H,5-8,10H2,1-4H3.
What are the key properties of 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 276.34 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutoxy)-2-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142003728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).