(Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

C45H82F6O4 — CID 139326831

About (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

(Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (PubChem CID 139326831) has the molecular formula C45H82F6O4 and a molecular weight of 801.13 g/mol. Its IUPAC name is (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
• PubChem CID: 139326831
• Molecular Formula: C45H82F6O4
• Molecular Weight: 801.13 g/mol
• Exact Mass: 800.61
• IUPAC Name: (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
• SMILES: C/C(=C/CCC(C)(OCC(F)(F)F)OCC(F)(F)F)CCCC(C)CCCC(C)C.C/C(=C\CCC1(C)OCC(C)(C)CO1)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C23H44O2.C22H38F6O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23;1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5,29-15-21(23,24)25)30-16-22(26,27)28/h15,19-20H,8-14,16-18H2,1-7H3;13,17-18H,6-12,14-16H2,1-5H3/b21-15+;19-13-/t20-;/m1./s1
• InChIKey: IFNUVCUHQSSYPC-LSDSBNNNSA-N
• XLogP: 15.35
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.13
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?

The IUPAC name of (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (CID 139326831) is (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.

What is the SMILES notation for (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?

The canonical SMILES for (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is C/C(=C/CCC(C)(OCC(F)(F)F)OCC(F)(F)F)CCCC(C)CCCC(C)C.C/C(=C\CCC1(C)OCC(C)(C)CO1)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?

The InChIKey is IFNUVCUHQSSYPC-LSDSBNNNSA-N. The full InChI is InChI=1S/C23H44O2.C22H38F6O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23;1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5,29-15-21(23,24)25)30-16-22(26,27)28/h15,19-20H,8-14,16-18H2,1-7H3;13,17-18H,6-12,14-16H2,1-5H3/b21-15+;19-13-/t20-;/m1./s1.

What are the key properties of (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?

(Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane has a molecular weight of 801.13 g/mol, XLogP of 15.35, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-[(E,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is sourced from PubChem (CID 139326831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).