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

C14H16F6O — CID 139847393

IUPAC5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCCCC)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C14H16F6O/c1-3-5-6-21-12(4-2)8-10(13(15,16)17)7-11(9-12)14(18,19)20/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyADQUBCCUPZEHHN-UHFFFAOYSA-N
MW314.27 g/mol
LogP5.11
Rot. Bonds5

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

5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 139847393) has the molecular formula C14H16F6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID139847393
Molecular FormulaC14H16F6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=CC1(OCCCC)C=C(C(F)(F)F)C=C(C(F)(F)F)C1
InChIInChI=1S/C14H16F6O/c1-3-5-6-21-12(4-2)8-10(13(15,16)17)7-11(9-12)14(18,19)20/h4,7-8H,2-3,5-6,9H2,1H3
InChIKeyADQUBCCUPZEHHN-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.27
LogP ≤ 55.11
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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Related Compounds

4-Methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyran
CID 14898814
1,3-Ditert-butyl-5-methyl-5-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene
CID 15369418
1,3-Bis(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)cyclohexa-1,3-diene
CID 17841350
3-Trifluoromethyl-1-ethoxystyrene
CID 18469472
3-Trifluoromethyl-1-butoxystyrene
CID 18469473
(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene
CID 59689370
5-Fluoro-2-(2-methylpropyl)-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 70299536
2-Chloro-5-ethoxy-5-(3,3,3-trifluoropropyl)cyclohexa-1,3-diene
CID 70385762
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
3-[(1R)-1-methoxyethyl]-1,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 89293971
5-(Difluoromethoxy)-1-methylcyclohexa-1,3-diene
CID 89337031
5-(Difluoromethyl)-5-propan-2-yloxycyclohexa-1,3-diene
CID 118947646

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 139847393) is 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is C=CC1(OCCCC)C=C(C(F)(F)F)C=C(C(F)(F)F)C1.
What is the InChIKey of 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ADQUBCCUPZEHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O/c1-3-5-6-21-12(4-2)8-10(13(15,16)17)7-11(9-12)14(18,19)20/h4,7-8H,2-3,5-6,9H2,1H3.
What are the key properties of 5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene?
5-butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 314.27 g/mol, XLogP of 5.11, 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-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139847393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).