6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene

C17H21F3O — CID 162553766

IUPAC6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCC1=CCC(OC2C=CC(C(F)(F)F)=CC2C)C=C1
InChIInChI=1S/C17H21F3O/c1-3-4-13-5-8-15(9-6-13)21-16-10-7-14(11-12(16)2)17(18,19)20/h5-8,10-12,15-16H,3-4,9H2,1-2H3
InChIKeyRPVGFHWPVQLRJM-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.12
Rot. Bonds4

About 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene

6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 162553766) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID162553766
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCC1=CCC(OC2C=CC(C(F)(F)F)=CC2C)C=C1
InChIInChI=1S/C17H21F3O/c1-3-4-13-5-8-15(9-6-13)21-16-10-7-14(11-12(16)2)17(18,19)20/h5-8,10-12,15-16H,3-4,9H2,1-2H3
InChIKeyRPVGFHWPVQLRJM-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 162553766) is 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene is CCCC1=CCC(OC2C=CC(C(F)(F)F)=CC2C)C=C1.
What is the InChIKey of 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RPVGFHWPVQLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O/c1-3-4-13-5-8-15(9-6-13)21-16-10-7-14(11-12(16)2)17(18,19)20/h5-8,10-12,15-16H,3-4,9H2,1-2H3.
What are the key properties of 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene?
6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 298.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-propylcyclohexa-2,4-dien-1-yl)oxy-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162553766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).