2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C21H31F3O — CID 56610682

IUPAC2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C21H31F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyLBVHKWOYMMOFNF-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.91
Rot. Bonds9

About 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56610682) has the molecular formula C21H31F3O and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56610682
Molecular FormulaC21H31F3O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C21H31F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyLBVHKWOYMMOFNF-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56610682) is 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCCC1CC=C(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is LBVHKWOYMMOFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h10,12-14,17,20H,2-9,11,15-16H2,1H3.
What are the key properties of 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 356.47 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56610682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).