(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene

C28H34F4O — CID 143772950

About (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (PubChem CID 143772950) has the molecular formula C28H34F4O and a molecular weight of 462.57 g/mol. Its IUPAC name is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
• PubChem CID: 143772950
• Molecular Formula: C28H34F4O
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.25
• IUPAC Name: (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
• SMILES: C=CCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)C(C)CCC(C)C
• InChI: InChI=1S/C28H34F4O/c1-11-16-33-24(10)28(32)27(31)23(9)20(6)15-14-19(5)22(8)26(30)25(29)21(7)18(4)13-12-17(2)3/h11,14-15,17-18H,1,5-10,12-13,16H2,2-4H3/b15-14-,26-25-,28-27-
• InChIKey: NRUIATXBQDSBRX-HZNOBWCDSA-N
• XLogP: 9.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene (CID 143772950) is (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-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(\F)C(=C)C(C)CCC(C)C.

What is the InChIKey of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

The InChIKey is NRUIATXBQDSBRX-HZNOBWCDSA-N. The full InChI is InChI=1S/C28H34F4O/c1-11-16-33-24(10)28(32)27(31)23(9)20(6)15-14-19(5)22(8)26(30)25(29)21(7)18(4)13-12-17(2)3/h11,14-15,17-18H,1,5-10,12-13,16H2,2-4H3/b15-14-,26-25-,28-27-.

What are the key properties of (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene?

(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene has a molecular weight of 462.57 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).