5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene

C13H17F3O — CID 18469473

IUPAC5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCCCC)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C13H17F3O/c1-3-5-9-17-12(4-2)8-6-7-11(10-12)13(14,15)16/h4,6-8H,2-3,5,9-10H2,1H3
InChIKeyBGEMIEOOWZAOKP-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.18
Rot. Bonds5

About 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene

5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 18469473) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID18469473
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCCCC)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C13H17F3O/c1-3-5-9-17-12(4-2)8-6-7-11(10-12)13(14,15)16/h4,6-8H,2-3,5,9-10H2,1H3
InChIKeyBGEMIEOOWZAOKP-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 18469473) is 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene is C=CC1(OCCCC)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is BGEMIEOOWZAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-3-5-9-17-12(4-2)8-6-7-11(10-12)13(14,15)16/h4,6-8H,2-3,5,9-10H2,1H3.
What are the key properties of 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 246.27 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-ethenyl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 18469473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).