(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene

C27H33F3O3 — CID 143772798

IUPAC(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)OC
InChIInChI=1S/C27H33F3O3/c1-11-14-32-24(9)27(30)26(29)21(6)18(3)13-12-17(2)19(4)15-25(28)22(7)23(8)33-16-20(5)31-10/h11-13,15,20,23H,1-4,6-7,9,14,16H2,5,8,10H3/b13-12-,25-15+,27-26-
InChIKeyPBCAVJDIQONXNE-HSQZYXTNSA-N
MW462.55 g/mol
LogP7.48
Rot. Bonds16

About (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene (PubChem CID 143772798) has the molecular formula C27H33F3O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
PubChem CID143772798
Molecular FormulaC27H33F3O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
SMILESC=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)OC
InChIInChI=1S/C27H33F3O3/c1-11-14-32-24(9)27(30)26(29)21(6)18(3)13-12-17(2)19(4)15-25(28)22(7)23(8)33-16-20(5)31-10/h11-13,15,20,23H,1-4,6-7,9,14,16H2,5,8,10H3/b13-12-,25-15+,27-26-
InChIKeyPBCAVJDIQONXNE-HSQZYXTNSA-N
XLogP7.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene (CID 143772798) is (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene is C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(/F)C(=C)C(C)OCC(C)OC.
What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The InChIKey is PBCAVJDIQONXNE-HSQZYXTNSA-N. The full InChI is InChI=1S/C27H33F3O3/c1-11-14-32-24(9)27(30)26(29)21(6)18(3)13-12-17(2)19(4)15-25(28)22(7)23(8)33-16-20(5)31-10/h11-13,15,20,23H,1-4,6-7,9,14,16H2,5,8,10H3/b13-12-,25-15+,27-26-.
What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene has a molecular weight of 462.55 g/mol, XLogP of 7.48, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methoxypropoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).