(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene

C27H35F3O — CID 88953273

IUPAC(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC)CC
InChIInChI=1S/C27H35F3O/c1-11-17(2)12-13-19(4)23(8)26(29)27(30)24(9)20(5)15-14-18(3)22(7)25(28)16-21(6)31-10/h12-13,16,18,20H,2,4,6-9,11,14-15H2,1,3,5,10H3/b13-12-,25-16+,27-26-
InChIKeyZDLYEJGOWPZWOE-PLLRYYGCSA-N
MW432.57 g/mol
LogP8.95
Rot. Bonds14

About (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene

(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene (PubChem CID 88953273) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene.

Molecular Properties

Compound Name(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
PubChem CID88953273
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC)CC
InChIInChI=1S/C27H35F3O/c1-11-17(2)12-13-19(4)23(8)26(29)27(30)24(9)20(5)15-14-18(3)22(7)25(28)16-21(6)31-10/h12-13,16,18,20H,2,4,6-9,11,14-15H2,1,3,5,10H3/b13-12-,25-16+,27-26-
InChIKeyZDLYEJGOWPZWOE-PLLRYYGCSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene?
The IUPAC name of (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene (CID 88953273) is (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene.
What is the SMILES notation for (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene?
The canonical SMILES for (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)CCC(C)C(=C)/C(F)=C\C(=C)OC)CC.
What is the InChIKey of (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene?
The InChIKey is ZDLYEJGOWPZWOE-PLLRYYGCSA-N. The full InChI is InChI=1S/C27H35F3O/c1-11-17(2)12-13-19(4)23(8)26(29)27(30)24(9)20(5)15-14-18(3)22(7)25(28)16-21(6)31-10/h12-13,16,18,20H,2,4,6-9,11,14-15H2,1,3,5,10H3/b13-12-,25-16+,27-26-.
What are the key properties of (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene?
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene has a molecular weight of 432.57 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene is sourced from PubChem (CID 88953273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).