1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene

C19H31F3O — CID 174921420

IUPAC1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene
SMILESCC1=C(C)CC(CCCCCCCCOCC(F)(F)F)=C(C)C1
InChIInChI=1S/C19H31F3O/c1-15-12-17(3)18(13-16(15)2)10-8-6-4-5-7-9-11-23-14-19(20,21)22/h4-14H2,1-3H3
InChIKeyDHKHLANOPJKCEK-UHFFFAOYSA-N
MW332.45 g/mol
LogP6.74
Rot. Bonds10

About 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene

1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene (PubChem CID 174921420) has the molecular formula C19H31F3O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene
PubChem CID174921420
Molecular FormulaC19H31F3O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene
SMILESCC1=C(C)CC(CCCCCCCCOCC(F)(F)F)=C(C)C1
InChIInChI=1S/C19H31F3O/c1-15-12-17(3)18(13-16(15)2)10-8-6-4-5-7-9-11-23-14-19(20,21)22/h4-14H2,1-3H3
InChIKeyDHKHLANOPJKCEK-UHFFFAOYSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 56.74
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 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene?
The IUPAC name of 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene (CID 174921420) is 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene?
The canonical SMILES for 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene is CC1=C(C)CC(CCCCCCCCOCC(F)(F)F)=C(C)C1.
What is the InChIKey of 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene?
The InChIKey is DHKHLANOPJKCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O/c1-15-12-17(3)18(13-16(15)2)10-8-6-4-5-7-9-11-23-14-19(20,21)22/h4-14H2,1-3H3.
What are the key properties of 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene?
1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene has a molecular weight of 332.45 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-5-[8-(2,2,2-trifluoroethoxy)octyl]cyclohexa-1,4-diene is sourced from PubChem (CID 174921420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).