(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene

C27H40F4O — CID 143909369

IUPAC(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C
InChIInChI=1S/C27H40F4O/c1-11-32-23(10)27(31)26(30)22(9)19(6)15-14-18(5)21(8)25(29)24(28)20(7)17(4)13-12-16(2)3/h16-19H,7-15H2,1-6H3/b25-24-,27-26-
InChIKeyPIZUSZRVBWOOAE-OUYNTLDRSA-N
MW456.61 g/mol
LogP9.63
Rot. Bonds15

About (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene

(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene (PubChem CID 143909369) has the molecular formula C27H40F4O and a molecular weight of 456.61 g/mol. Its IUPAC name is (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene.

Molecular Properties

Compound Name(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene
PubChem CID143909369
Molecular FormulaC27H40F4O
Molecular Weight456.61 g/mol
Exact Mass456.30
IUPAC Name(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene
SMILESC=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C
InChIInChI=1S/C27H40F4O/c1-11-32-23(10)27(31)26(30)22(9)19(6)15-14-18(5)21(8)25(29)24(28)20(7)17(4)13-12-16(2)3/h16-19H,7-15H2,1-6H3/b25-24-,27-26-
InChIKeyPIZUSZRVBWOOAE-OUYNTLDRSA-N
XLogP9.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 59.63
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,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene?
The IUPAC name of (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene (CID 143909369) is (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene.
What is the SMILES notation for (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene?
The canonical SMILES for (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene is C=C(OCC)/C(F)=C(/F)C(=C)C(C)CCC(C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C.
What is the InChIKey of (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene?
The InChIKey is PIZUSZRVBWOOAE-OUYNTLDRSA-N. The full InChI is InChI=1S/C27H40F4O/c1-11-32-23(10)27(31)26(30)22(9)19(6)15-14-18(5)21(8)25(29)24(28)20(7)17(4)13-12-16(2)3/h16-19H,7-15H2,1-6H3/b25-24-,27-26-.
What are the key properties of (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene?
(3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene has a molecular weight of 456.61 g/mol, XLogP of 9.63, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,11Z)-2-ethoxy-3,4,11,12-tetrafluoro-6,9,14,17-tetramethyl-5,10,13-trimethylideneoctadeca-1,3,11-triene is sourced from PubChem (CID 143909369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).