(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene

C28H35F3O2 — CID 143773220

IUPAC(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene
SMILESC=CC(C)OCC(C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC
InChIInChI=1S/C28H35F3O2/c1-11-15-32-25(10)28(31)27(30)24(9)19(4)14-13-18(3)20(5)16-26(29)23(8)21(6)17-33-22(7)12-2/h12-14,16,21-22H,2-5,8-11,15,17H2,1,6-7H3/b14-13-,26-16+,28-27-
InChIKeyCWPUXPAMNKOVQO-LOPIBGSJSA-N
MW460.58 g/mol
LogP8.50
Rot. Bonds16

About (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene (PubChem CID 143773220) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene
PubChem CID143773220
Molecular FormulaC28H35F3O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene
SMILESC=CC(C)OCC(C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC
InChIInChI=1S/C28H35F3O2/c1-11-15-32-25(10)28(31)27(30)24(9)19(4)14-13-18(3)20(5)16-26(29)23(8)21(6)17-33-22(7)12-2/h12-14,16,21-22H,2-5,8-11,15,17H2,1,6-7H3/b14-13-,26-16+,28-27-
InChIKeyCWPUXPAMNKOVQO-LOPIBGSJSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 58.50
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)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene (CID 143773220) is (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene is C=CC(C)OCC(C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC.
What is the InChIKey of (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?
The InChIKey is CWPUXPAMNKOVQO-LOPIBGSJSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-11-15-32-25(10)28(31)27(30)24(9)19(4)14-13-18(3)20(5)16-26(29)23(8)21(6)17-33-22(7)12-2/h12-14,16,21-22H,2-5,8-11,15,17H2,1,6-7H3/b14-13-,26-16+,28-27-.
What are the key properties of (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?
(3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene has a molecular weight of 460.58 g/mol, XLogP of 8.50, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-15-but-3-en-2-yloxy-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).