(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene

C30H39F3O — CID 143772490

IUPAC(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene
SMILESC=CCCCCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COC(C)C
InChIInChI=1S/C30H39F3O/c1-11-12-13-14-15-23(6)29(32)30(33)27(10)22(5)17-16-21(4)26(9)28(31)18-24(7)25(8)19-34-20(2)3/h11,16-18,20,25H,1,4-7,9-10,12-15,19H2,2-3,8H3/b17-16-,28-18+,30-29-
InChIKeyUVNPHMFJSXIFGF-GEBQZEQVSA-N
MW472.64 g/mol
LogP9.69
Rot. Bonds17

About (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene

(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene (PubChem CID 143772490) has the molecular formula C30H39F3O and a molecular weight of 472.64 g/mol. Its IUPAC name is (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene.

Molecular Properties

Compound Name(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene
PubChem CID143772490
Molecular FormulaC30H39F3O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene
SMILESC=CCCCCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COC(C)C
InChIInChI=1S/C30H39F3O/c1-11-12-13-14-15-23(6)29(32)30(33)27(10)22(5)17-16-21(4)26(9)28(31)18-24(7)25(8)19-34-20(2)3/h11,16-18,20,25H,1,4-7,9-10,12-15,19H2,2-3,8H3/b17-16-,28-18+,30-29-
InChIKeyUVNPHMFJSXIFGF-GEBQZEQVSA-N
XLogP9.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene?
The IUPAC name of (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene (CID 143772490) is (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene.
What is the SMILES notation for (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene?
The canonical SMILES for (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene is C=CCCCCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COC(C)C.
What is the InChIKey of (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene?
The InChIKey is UVNPHMFJSXIFGF-GEBQZEQVSA-N. The full InChI is InChI=1S/C30H39F3O/c1-11-12-13-14-15-23(6)29(32)30(33)27(10)22(5)17-16-21(4)26(9)28(31)18-24(7)25(8)19-34-20(2)3/h11,16-18,20,25H,1,4-7,9-10,12-15,19H2,2-3,8H3/b17-16-,28-18+,30-29-.
What are the key properties of (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene?
(8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene has a molecular weight of 472.64 g/mol, XLogP of 9.69, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12Z,16E)-8,9,16-trifluoro-19-methyl-7,10,11,14,15,18-hexamethylidene-20-propan-2-yloxyicosa-1,8,12,16-tetraene is sourced from PubChem (CID 143772490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).