1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane

C28H35F3O2 — CID 143772705

About 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane

1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane (PubChem CID 143772705) has the molecular formula C28H35F3O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane.

Molecular Properties

• Compound Name: 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane
• PubChem CID: 143772705
• Molecular Formula: C28H35F3O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C=C(/F)C(=C)OCC1CCC(C)CC1
• InChI: InChI=1S/C28H35F3O2/c1-9-32-24(8)28(31)27(30)22(6)20(4)13-12-19(3)21(5)16-26(29)23(7)33-17-25-14-10-18(2)11-15-25/h12-13,16,18,25H,3-11,14-15,17H2,1-2H3/b13-12-,26-16+,28-27-
• InChIKey: IKHHKDAWISFVAV-KTDWQDMPSA-N
• XLogP: 8.68
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	8.68
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 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane?

The IUPAC name of 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane (CID 143772705) is 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane.

What is the SMILES notation for 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane?

The canonical SMILES for 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C=C(/F)C(=C)OCC1CCC(C)CC1.

What is the InChIKey of 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane?

The InChIKey is IKHHKDAWISFVAV-KTDWQDMPSA-N. The full InChI is InChI=1S/C28H35F3O2/c1-9-32-24(8)28(31)27(30)22(6)20(4)13-12-19(3)21(5)16-26(29)23(7)33-17-25-14-10-18(2)11-15-25/h12-13,16,18,25H,3-11,14-15,17H2,1-2H3/b13-12-,26-16+,28-27-.

What are the key properties of 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane?

1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane has a molecular weight of 460.58 g/mol, XLogP of 8.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3E,7Z,11Z)-13-ethoxy-3,11,12-trifluoro-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-4-methylcyclohexane is sourced from PubChem (CID 143772705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).