(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene

C30H39F3O2 — CID 143772832

About (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene (PubChem CID 143772832) has the molecular formula C30H39F3O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene
• PubChem CID: 143772832
• Molecular Formula: C30H39F3O2
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.29
• IUPAC Name: (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-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)CCC(C)OCCC
• InChI: InChI=1S/C30H39F3O2/c1-11-17-34-24(7)16-15-21(4)25(8)28(31)19-23(6)20(3)13-14-22(5)26(9)29(32)30(33)27(10)35-18-12-2/h12-14,18-19,21,24H,3,5-6,8-11,15-17H2,1-2,4,7H3/b14-13-,18-12-,28-19+,30-29-
• InChIKey: QIBMUOUXYUBVHN-XYCRXKGOSA-N
• XLogP: 9.62
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene (CID 143772832) is (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-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)CCC(C)OCCC.

What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene?

The InChIKey is QIBMUOUXYUBVHN-XYCRXKGOSA-N. The full InChI is InChI=1S/C30H39F3O2/c1-11-17-34-24(7)16-15-21(4)25(8)28(31)19-23(6)20(3)13-14-22(5)26(9)29(32)30(33)27(10)35-18-12-2/h12-14,18-19,21,24H,3,5-6,8-11,15-17H2,1-2,4,7H3/b14-13-,18-12-,28-19+,30-29-.

What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene has a molecular weight of 488.63 g/mol, XLogP of 9.62, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).