2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

C23H33F5O — CID 56617428

IUPAC2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C23H33F5O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)29-23(27,28)22(25,26)17-24/h11,13-15,18,21H,2-10,12,16-17H2,1H3
InChIKeyNNRRKAZPNNHQCQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP7.93
Rot. Bonds12

About 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 56617428) has the molecular formula C23H33F5O and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
PubChem CID56617428
Molecular FormulaC23H33F5O
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C23H33F5O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)29-23(27,28)22(25,26)17-24/h11,13-15,18,21H,2-10,12,16-17H2,1H3
InChIKeyNNRRKAZPNNHQCQ-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (CID 56617428) is 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is CCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is NNRRKAZPNNHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F5O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)29-23(27,28)22(25,26)17-24/h11,13-15,18,21H,2-10,12,16-17H2,1H3.
What are the key properties of 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 420.51 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56617428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).