(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

C33H39F17O3 — CID 11564079

IUPAC(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
SMILESC[C@@H](CO)C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)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
InChIInChI=1S/C33H39F17O3/c1-20(8-5-10-21(2)18-51)9-6-11-22(3)23(4)53-19-24-12-14-25(15-13-24)52-17-7-16-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h5-6,8,11-15,20-23,51H,7,9-10,16-19H2,1-4H3/b8-5+,11-6+/t20-,21-,22-,23-/m1/s1
InChIKeyRCJWLAMPEQKJCZ-HTNPQLFOSA-N
MW806.64 g/mol
LogP11.55
Rot. Bonds22

About (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

(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 (PubChem CID 11564079) has the molecular formula C33H39F17O3 and a molecular weight of 806.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11564079
Molecular FormulaC33H39F17O3
Molecular Weight806.64 g/mol
Exact Mass806.26
IUPAC Name(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
SMILESC[C@@H](CO)C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)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
InChIInChI=1S/C33H39F17O3/c1-20(8-5-10-21(2)18-51)9-6-11-22(3)23(4)53-19-24-12-14-25(15-13-24)52-17-7-16-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h5-6,8,11-15,20-23,51H,7,9-10,16-19H2,1-4H3/b8-5+,11-6+/t20-,21-,22-,23-/m1/s1
InChIKeyRCJWLAMPEQKJCZ-HTNPQLFOSA-N
XLogP11.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.64
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 11564079) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](CO)C/C=C/[C@@H](C)C/C=C/[C@@H](C)[C@@H](C)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.
What is the InChIKey of (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?
The InChIKey is RCJWLAMPEQKJCZ-HTNPQLFOSA-N. The full InChI is InChI=1S/C33H39F17O3/c1-20(8-5-10-21(2)18-51)9-6-11-22(3)23(4)53-19-24-12-14-25(15-13-24)52-17-7-16-26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)32(46,47)33(48,49)50/h5-6,8,11-15,20-23,51H,7,9-10,16-19H2,1-4H3/b8-5+,11-6+/t20-,21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 806.64 g/mol, XLogP of 11.55, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11564079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).