(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene

C33H40F8O — CID 143772484

IUPAC(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC(F)(F)C(F)(F)F)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C33H40F8O/c1-19(2)12-13-20(3)21(4)14-16-23(6)26(9)29(34)18-25(8)22(5)15-17-24(7)27(10)30(35)31(36)28(11)42-33(40,41)32(37,38)39/h15-21H,5,7-14H2,1-4,6H3/b17-15-,23-16+,29-18+,31-30-
InChIKeyBWAGRYKSYYVANG-PLEMRDTFSA-N
MW604.67 g/mol
LogP12.06
Rot. Bonds17

About (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene

(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene (PubChem CID 143772484) has the molecular formula C33H40F8O and a molecular weight of 604.67 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene
PubChem CID143772484
Molecular FormulaC33H40F8O
Molecular Weight604.67 g/mol
Exact Mass604.30
IUPAC Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC(F)(F)C(F)(F)F)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C33H40F8O/c1-19(2)12-13-20(3)21(4)14-16-23(6)26(9)29(34)18-25(8)22(5)15-17-24(7)27(10)30(35)31(36)28(11)42-33(40,41)32(37,38)39/h15-21H,5,7-14H2,1-4,6H3/b17-15-,23-16+,29-18+,31-30-
InChIKeyBWAGRYKSYYVANG-PLEMRDTFSA-N
XLogP12.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene?
The IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene (CID 143772484) is (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene?
The canonical SMILES for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC(F)(F)C(F)(F)F)C(=C)/C=C(/F)C(=C)/C(C)=C/CC(C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene?
The InChIKey is BWAGRYKSYYVANG-PLEMRDTFSA-N. The full InChI is InChI=1S/C33H40F8O/c1-19(2)12-13-20(3)21(4)14-16-23(6)26(9)29(34)18-25(8)22(5)15-17-24(7)27(10)30(35)31(36)28(11)42-33(40,41)32(37,38)39/h15-21H,5,7-14H2,1-4,6H3/b17-15-,23-16+,29-18+,31-30-.
What are the key properties of (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene?
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene has a molecular weight of 604.67 g/mol, XLogP of 12.06, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E,14E)-3,4,12-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-(1,1,2,2,2-pentafluoroethoxy)docosa-1,3,7,11,14-pentaene is sourced from PubChem (CID 143772484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).