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

C22H31F5O — CID 56612081

IUPAC2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C22H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)28-22(26,27)21(24,25)16-23/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyZGIZJIAEASVPTG-UHFFFAOYSA-N
MW406.48 g/mol
LogP7.54
Rot. Bonds11

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

2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 56612081) has the molecular formula C22H31F5O and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
PubChem CID56612081
Molecular FormulaC22H31F5O
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Name2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C22H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)28-22(26,27)21(24,25)16-23/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyZGIZJIAEASVPTG-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 57.54
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-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (CID 56612081) is 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is CCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is ZGIZJIAEASVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)28-22(26,27)21(24,25)16-23/h10,12-14,17,20H,2-9,11,15-16H2,1H3.
What are the key properties of 2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
2-(4-heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 406.48 g/mol, XLogP of 7.54, 11 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-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).