(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene

C27H33F3O2 — CID 143773183

IUPAC(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-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(F)=C/C(=C)C(C)COC(C)C
InChIInChI=1S/C27H33F3O2/c1-11-14-31-24(10)27(30)26(29)23(9)19(5)13-12-18(4)22(8)25(28)15-20(6)21(7)16-32-17(2)3/h11-13,15,17,21H,1,4-6,8-10,14,16H2,2-3,7H3/b13-12-,25-15+,27-26-
InChIKeyIYTOTLIHHDDMAO-HSQZYXTNSA-N
MW446.55 g/mol
LogP8.10
Rot. Bonds15

About (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene (PubChem CID 143773183) has the molecular formula C27H33F3O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
PubChem CID143773183
Molecular FormulaC27H33F3O2
Molecular Weight446.55 g/mol
Exact Mass446.24
IUPAC Name(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-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(F)=C/C(=C)C(C)COC(C)C
InChIInChI=1S/C27H33F3O2/c1-11-14-31-24(10)27(30)26(29)23(9)19(5)13-12-18(4)22(8)25(28)15-20(6)21(7)16-32-17(2)3/h11-13,15,17,21H,1,4-6,8-10,14,16H2,2-3,7H3/b13-12-,25-15+,27-26-
InChIKeyIYTOTLIHHDDMAO-HSQZYXTNSA-N
XLogP8.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene (CID 143773183) is (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-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(F)=C/C(=C)C(C)COC(C)C.
What is the InChIKey of (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
The InChIKey is IYTOTLIHHDDMAO-HSQZYXTNSA-N. The full InChI is InChI=1S/C27H33F3O2/c1-11-14-31-24(10)27(30)26(29)23(9)19(5)13-12-18(4)22(8)25(28)15-20(6)21(7)16-32-17(2)3/h11-13,15,17,21H,1,4-6,8-10,14,16H2,2-3,7H3/b13-12-,25-15+,27-26-.
What are the key properties of (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene has a molecular weight of 446.55 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-prop-2-enoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).