1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

C31H33F17O — CID 18650540

IUPAC1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESCCC1CCC(C2CCC(CCc3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H33F17O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(49)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h9-10,15-18,20-21H,2-8,11-14H2,1H3
InChIKeyPEJRSXPJEKOPPE-UHFFFAOYSA-N
MW744.57 g/mol
LogP11.83
Rot. Bonds13

About 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (PubChem CID 18650540) has the molecular formula C31H33F17O and a molecular weight of 744.57 g/mol. Its IUPAC name is 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
PubChem CID18650540
Molecular FormulaC31H33F17O
Molecular Weight744.57 g/mol
Exact Mass744.23
IUPAC Name1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
SMILESCCC1CCC(C2CCC(CCc3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C31H33F17O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(49)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h9-10,15-18,20-21H,2-8,11-14H2,1H3
InChIKeyPEJRSXPJEKOPPE-UHFFFAOYSA-N
XLogP11.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one with MolForge

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
CID 18650542
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzene
CID 18650539
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]phenyl]octan-1-one
CID 18650515
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
(4-ethylcyclohexyl)-(4-propylphenyl)methanone
CID 65392475
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 18650590
2-[4-(4-propylcyclohexyl)cyclohexyl]-1-(4-propylphenyl)ethanone
CID 54503846
1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one
CID 59695704
1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18650565
1-[2-(4-ethylcyclohexyl)ethyl]-4-(1,1,2,2,2-pentafluoroethoxy)benzene;1-(1,1,2,2,2-pentafluoroethoxy)-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 88635475
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The IUPAC name of 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (CID 18650540) is 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.
What is the SMILES notation for 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The canonical SMILES for 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is CCC1CCC(C2CCC(CCc3ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
The InChIKey is PEJRSXPJEKOPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F17O/c1-2-17-5-11-20(12-6-17)21-13-7-18(8-14-21)3-4-19-9-15-22(16-10-19)23(49)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h9-10,15-18,20-21H,2-8,11-14H2,1H3.
What are the key properties of 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?
1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one has a molecular weight of 744.57 g/mol, XLogP of 11.83, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]phenyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is sourced from PubChem (CID 18650540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).