(3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

C30H41F3O4 — CID 143773161

About (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (PubChem CID 143773161) has the molecular formula C30H41F3O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
• PubChem CID: 143773161
• Molecular Formula: C30H41F3O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.30
• IUPAC Name: (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCOCC)C(=C)/C=C(\F)C(=C)C(C)COC(C)OCCCC
• InChI: InChI=1S/C30H41F3O4/c1-11-13-16-35-27(10)36-18-23(6)24(7)28(31)17-22(5)20(3)14-15-21(4)25(8)29(32)30(33)26(9)37-19-34-12-2/h14-15,17,23,27H,3-5,7-9,11-13,16,18-19H2,1-2,6,10H3/b15-14-,28-17+,30-29-
• InChIKey: OKZVJDCWFDRYEH-ITUHDHQNSA-N
• XLogP: 8.67
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene (CID 143773161) is (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCOCC)C(=C)/C=C(\F)C(=C)C(C)COC(C)OCCCC.

What is the InChIKey of (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?

The InChIKey is OKZVJDCWFDRYEH-ITUHDHQNSA-N. The full InChI is InChI=1S/C30H41F3O4/c1-11-13-16-35-27(10)36-18-23(6)24(7)28(31)17-22(5)20(3)14-15-21(4)25(8)29(32)30(33)26(9)37-19-34-12-2/h14-15,17,23,27H,3-5,7-9,11-13,16,18-19H2,1-2,6,10H3/b15-14-,28-17+,30-29-.

What are the key properties of (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene has a molecular weight of 522.65 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-15-(1-butoxyethoxy)-2-(ethoxymethoxy)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).