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

C29H37F3O2 — CID 143772897

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

(3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene (PubChem CID 143772897) has the molecular formula C29H37F3O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene
• PubChem CID: 143772897
• Molecular Formula: C29H37F3O2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.27
• IUPAC Name: (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene
• SMILES: C=CCCOCC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(/F)C(=C)C(C)COC(C)C
• InChI: InChI=1S/C29H37F3O2/c1-11-12-15-33-17-24(8)28(31)29(32)26(10)21(5)14-13-20(4)22(6)16-27(30)25(9)23(7)18-34-19(2)3/h11,13-14,16,19,23H,1,4-6,8-10,12,15,17-18H2,2-3,7H3/b14-13-,27-16+,29-28-
• InChIKey: FAXQDBOJZHYOPL-FAZPXKEJSA-N
• XLogP: 8.54
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene (CID 143772897) is (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene is C=CCCOCC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(/F)C(=C)C(C)COC(C)C.

What is the InChIKey of (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene?

The InChIKey is FAXQDBOJZHYOPL-FAZPXKEJSA-N. The full InChI is InChI=1S/C29H37F3O2/c1-11-12-15-33-17-24(8)28(31)29(32)26(10)21(5)14-13-20(4)22(6)16-27(30)25(9)23(7)18-34-19(2)3/h11,13-14,16,19,23H,1,4-6,8-10,12,15,17-18H2,2-3,7H3/b14-13-,27-16+,29-28-.

What are the key properties of (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene has a molecular weight of 474.61 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-2-(but-3-enoxymethyl)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).