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

C20H27F5O — CID 56631037

IUPAC5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H27F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h8,10-12,15,18H,2-7,9,13-14H2,1H3
InChIKeyYFKBTQFPSAQLAA-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.76
Rot. Bonds9

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

5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene (PubChem CID 56631037) has the molecular formula C20H27F5O and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
PubChem CID56631037
Molecular FormulaC20H27F5O
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H27F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h8,10-12,15,18H,2-7,9,13-14H2,1H3
InChIKeyYFKBTQFPSAQLAA-UHFFFAOYSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.76
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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Related Compounds

2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohex-3-en-1-yl)ethyl]-2,3-dihydropyran
CID 54054039
2-(4-Propylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 54552566
2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
2-(4-Heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56610682
2-(4-Ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611013
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
CID 56611209
2-(4-Hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56611573
2-(4-Pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611649
2-(4-Heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56612081
2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56615634

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene (CID 56631037) is 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene is CCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The InChIKey is YFKBTQFPSAQLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)26-20(24,25)19(22,23)14-21/h8,10-12,15,18H,2-7,9,13-14H2,1H3.
What are the key properties of 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene has a molecular weight of 378.43 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3-pentafluoropropoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 56631037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).