[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate

C43H59F17O6 — CID 11240116

IUPAC[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate
SMILESCCCCCCCCCCCC[C@@H](OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H](CC/C=C/CCCOC(C)=O)OCOC
InChIInChI=1S/C43H59F17O6/c1-4-5-6-7-8-9-10-11-13-16-20-34(35(66-30-62-3)21-17-14-12-15-18-27-63-31(2)61)65-29-32-22-24-33(25-23-32)64-28-19-26-36(44,45)37(46,47)38(48,49)39(50,51)40(52,53)41(54,55)42(56,57)43(58,59)60/h12,14,22-25,34-35H,4-11,13,15-21,26-30H2,1-3H3/b14-12+/t34-,35-/m1/s1
InChIKeyAFNHOPZNIURZRY-IWGAGQHCSA-N
MW994.90 g/mol
LogP14.72
Rot. Bonds36

About [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate

[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate (PubChem CID 11240116) has the molecular formula C43H59F17O6 and a molecular weight of 994.90 g/mol. Its IUPAC name is [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate.

Molecular Properties

Compound Name[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate
PubChem CID11240116
Molecular FormulaC43H59F17O6
Molecular Weight994.90 g/mol
Exact Mass994.40
IUPAC Name[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate
SMILESCCCCCCCCCCCC[C@@H](OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H](CC/C=C/CCCOC(C)=O)OCOC
InChIInChI=1S/C43H59F17O6/c1-4-5-6-7-8-9-10-11-13-16-20-34(35(66-30-62-3)21-17-14-12-15-18-27-63-31(2)61)65-29-32-22-24-33(25-23-32)64-28-19-26-36(44,45)37(46,47)38(48,49)39(50,51)40(52,53)41(54,55)42(56,57)43(58,59)60/h12,14,22-25,34-35H,4-11,13,15-21,26-30H2,1-3H3/b14-12+/t34-,35-/m1/s1
InChIKeyAFNHOPZNIURZRY-IWGAGQHCSA-N
XLogP14.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.90
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate with MolForge

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Related Compounds

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1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)-4-[[(2R,3S,4E,7S,8E,11S)-3,7,11-trimethyltrideca-4,8,12-trien-2-yl]oxymethyl]benzene
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2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
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1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
CID 102483789
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
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(2R,4E,6S,8E,10R,11R)-11-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-2,6,10-trimethyldodeca-4,8-dien-1-ol
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Frequently Asked Questions

What is the IUPAC name of [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate?
The IUPAC name of [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate (CID 11240116) is [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate.
What is the SMILES notation for [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate?
The canonical SMILES for [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate is CCCCCCCCCCCC[C@@H](OCc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)[C@@H](CC/C=C/CCCOC(C)=O)OCOC.
What is the InChIKey of [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate?
The InChIKey is AFNHOPZNIURZRY-IWGAGQHCSA-N. The full InChI is InChI=1S/C43H59F17O6/c1-4-5-6-7-8-9-10-11-13-16-20-34(35(66-30-62-3)21-17-14-12-15-18-27-63-31(2)61)65-29-32-22-24-33(25-23-32)64-28-19-26-36(44,45)37(46,47)38(48,49)39(50,51)40(52,53)41(54,55)42(56,57)43(58,59)60/h12,14,22-25,34-35H,4-11,13,15-21,26-30H2,1-3H3/b14-12+/t34-,35-/m1/s1.
What are the key properties of [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate?
[(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate has a molecular weight of 994.90 g/mol, XLogP of 14.72, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,8R,9R)-9-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methoxy]-8-(methoxymethoxy)henicos-4-enyl] acetate is sourced from PubChem (CID 11240116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).