[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate

C48H64F6O8 — CID 59601898

IUPAC[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCOC(=O)C(=C)C(F)(F)F)CC3)c3c2C2CCC3C2)CC1)C(F)(F)F
InChIInChI=1S/C48H64F6O8/c1-31(47(49,50)51)43(55)59-28-12-8-4-3-6-10-14-33-16-20-35(21-17-33)45(57)61-39-26-27-40(42-38-25-24-37(30-38)41(39)42)62-46(58)36-22-18-34(19-23-36)15-11-7-5-9-13-29-60-44(56)32(2)48(52,53)54/h26-27,33-38H,1-25,28-30H2
InChIKeyFNSDUPNBHHZMDL-UHFFFAOYSA-N
MW883.02 g/mol
LogP12.87
Rot. Bonds23

About [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate

[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate (PubChem CID 59601898) has the molecular formula C48H64F6O8 and a molecular weight of 883.02 g/mol. Its IUPAC name is [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate
PubChem CID59601898
Molecular FormulaC48H64F6O8
Molecular Weight883.02 g/mol
Exact Mass882.45
IUPAC Name[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCOC(=O)C(=C)C(F)(F)F)CC3)c3c2C2CCC3C2)CC1)C(F)(F)F
InChIInChI=1S/C48H64F6O8/c1-31(47(49,50)51)43(55)59-28-12-8-4-3-6-10-14-33-16-20-35(21-17-33)45(57)61-39-26-27-40(42-38-25-24-37(30-38)41(39)42)62-46(58)36-22-18-34(19-23-36)15-11-7-5-9-13-29-60-44(56)32(2)48(52,53)54/h26-27,33-38H,1-25,28-30H2
InChIKeyFNSDUPNBHHZMDL-UHFFFAOYSA-N
XLogP12.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[3-(4-prop-2-enoyloxybutanoyloxy)-4-[4-(4-prop-2-enoyloxybutyl)cyclohexanecarbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutyl)cyclohexane-1-carboxylate
CID 59702746
bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate
CID 58309132
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489

Frequently Asked Questions

What is the IUPAC name of [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate?
The IUPAC name of [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate (CID 59601898) is [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate?
The canonical SMILES for [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate is C=C(C(=O)OCCCCCCCCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCCCCOC(=O)C(=C)C(F)(F)F)CC3)c3c2C2CCC3C2)CC1)C(F)(F)F.
What is the InChIKey of [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate?
The InChIKey is FNSDUPNBHHZMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64F6O8/c1-31(47(49,50)51)43(55)59-28-12-8-4-3-6-10-14-33-16-20-35(21-17-33)45(57)61-39-26-27-40(42-38-25-24-37(30-38)41(39)42)62-46(58)36-22-18-34(19-23-36)15-11-7-5-9-13-29-60-44(56)32(2)48(52,53)54/h26-27,33-38H,1-25,28-30H2.
What are the key properties of [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate?
[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate has a molecular weight of 883.02 g/mol, XLogP of 12.87, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59601898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).