ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene

C19H35F3O — CID 165143098

IUPACethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CCCC(CCC)OC1C=CC(C)=CC1C(F)(F)F
InChIInChI=1S/C15H23F3O.2C2H6/c1-4-6-12(7-5-2)19-14-9-8-11(3)10-13(14)15(16,17)18;2*1-2/h8-10,12-14H,4-7H2,1-3H3;2*1-2H3
InChIKeyRQVMWTPHSOIRQK-UHFFFAOYSA-N
MW336.48 g/mol
LogP7.09
Rot. Bonds6

About ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene

ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 165143098) has the molecular formula C19H35F3O and a molecular weight of 336.48 g/mol. Its IUPAC name is ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID165143098
Molecular FormulaC19H35F3O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Nameethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC.CC.CCCC(CCC)OC1C=CC(C)=CC1C(F)(F)F
InChIInChI=1S/C15H23F3O.2C2H6/c1-4-6-12(7-5-2)19-14-9-8-11(3)10-13(14)15(16,17)18;2*1-2/h8-10,12-14H,4-7H2,1-3H3;2*1-2H3
InChIKeyRQVMWTPHSOIRQK-UHFFFAOYSA-N
XLogP7.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 165143098) is ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene is CC.CC.CCCC(CCC)OC1C=CC(C)=CC1C(F)(F)F.
What is the InChIKey of ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is RQVMWTPHSOIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O.2C2H6/c1-4-6-12(7-5-2)19-14-9-8-11(3)10-13(14)15(16,17)18;2*1-2/h8-10,12-14H,4-7H2,1-3H3;2*1-2H3.
What are the key properties of ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene?
ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 336.48 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-heptan-4-yloxy-2-methyl-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 165143098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).