(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate

C35H34F16O4 — CID 59445265

IUPAC(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C35H34F16O4/c1-2-3-5-8-21-11-13-22(14-12-21)23-15-17-25(18-16-23)27(53)55-20-29(38,39)31(42,43)33(46,47)35(50,51)34(48,49)32(44,45)30(40,41)28(36,37)19-54-26(52)24-9-6-4-7-10-24/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14,19-20H2,1H3
InChIKeyXBYNWOCYEALCNB-UHFFFAOYSA-N
MW822.62 g/mol
LogP11.64
Rot. Bonds18

About (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate

(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate (PubChem CID 59445265) has the molecular formula C35H34F16O4 and a molecular weight of 822.62 g/mol. Its IUPAC name is (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate
PubChem CID59445265
Molecular FormulaC35H34F16O4
Molecular Weight822.62 g/mol
Exact Mass822.22
IUPAC Name(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C35H34F16O4/c1-2-3-5-8-21-11-13-22(14-12-21)23-15-17-25(18-16-23)27(53)55-20-29(38,39)31(42,43)33(46,47)35(50,51)34(48,49)32(44,45)30(40,41)28(36,37)19-54-26(52)24-9-6-4-7-10-24/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14,19-20H2,1H3
InChIKeyXBYNWOCYEALCNB-UHFFFAOYSA-N
XLogP11.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.62
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate with MolForge

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Related Compounds

[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
CID 157493251
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848

Frequently Asked Questions

What is the IUPAC name of (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate (CID 59445265) is (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is XBYNWOCYEALCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F16O4/c1-2-3-5-8-21-11-13-22(14-12-21)23-15-17-25(18-16-23)27(53)55-20-29(38,39)31(42,43)33(46,47)35(50,51)34(48,49)32(44,45)30(40,41)28(36,37)19-54-26(52)24-9-6-4-7-10-24/h4,6-7,9-10,15-18,21-22H,2-3,5,8,11-14,19-20H2,1H3.
What are the key properties of (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate?
(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 822.62 g/mol, XLogP of 11.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 59445265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).