(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

C27H35F3O — CID 143772534

IUPAC(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C
InChIInChI=1S/C27H35F3O/c1-11-31-24(10)27(30)26(29)23(9)20(6)15-14-19(5)22(8)25(28)16-21(7)18(4)13-12-17(2)3/h14-18H,5-13H2,1-4H3/b15-14-,25-16+,27-26-
InChIKeyCNUNSJKWPQKGLO-JAQKHEJHSA-N
MW432.57 g/mol
LogP8.95
Rot. Bonds14

About (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 143772534) has the molecular formula C27H35F3O and a molecular weight of 432.57 g/mol. Its IUPAC name is (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
PubChem CID143772534
Molecular FormulaC27H35F3O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C
InChIInChI=1S/C27H35F3O/c1-11-31-24(10)27(30)26(29)23(9)20(6)15-14-19(5)22(8)25(28)16-21(7)18(4)13-12-17(2)3/h14-18H,5-13H2,1-4H3/b15-14-,25-16+,27-26-
InChIKeyCNUNSJKWPQKGLO-JAQKHEJHSA-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 (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 143772534) is (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The InChIKey is CNUNSJKWPQKGLO-JAQKHEJHSA-N. The full InChI is InChI=1S/C27H35F3O/c1-11-31-24(10)27(30)26(29)23(9)20(6)15-14-19(5)22(8)25(28)16-21(7)18(4)13-12-17(2)3/h14-18H,5-13H2,1-4H3/b15-14-,25-16+,27-26-.
What are the key properties of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-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 (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).