(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene

C29H37F3O3 — CID 143772799

About (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene (PubChem CID 143772799) has the molecular formula C29H37F3O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene
• PubChem CID: 143772799
• Molecular Formula: C29H37F3O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)O/C=C\C)C(=C)/C=C(\F)C(=C)C(C)OCC(C)OCCC
• InChI: InChI=1S/C29H37F3O3/c1-11-15-33-22(6)18-35-25(9)24(8)27(30)17-21(5)19(3)13-14-20(4)23(7)28(31)29(32)26(10)34-16-12-2/h12-14,16-17,22,25H,3-5,7-8,10-11,15,18H2,1-2,6,9H3/b14-13-,16-12-,27-17+,29-28-
• InChIKey: WOYJICSBANRUIE-MHWAUKROSA-N
• XLogP: 8.61
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene (CID 143772799) is (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)O/C=C\C)C(=C)/C=C(\F)C(=C)C(C)OCC(C)OCCC.

What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene?

The InChIKey is WOYJICSBANRUIE-MHWAUKROSA-N. The full InChI is InChI=1S/C29H37F3O3/c1-11-15-33-22(6)18-35-25(9)24(8)27(30)17-21(5)19(3)13-14-20(4)23(7)28(31)29(32)26(10)34-16-12-2/h12-14,16-17,22,25H,3-5,7-8,10-11,15,18H2,1-2,6,9H3/b14-13-,16-12-,27-17+,29-28-.

What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-3,4,12-trifluoro-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene has a molecular weight of 490.61 g/mol, XLogP of 8.61, 17 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-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-14-(2-propoxypropoxy)pentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).