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

C45H82F6O4 — CID 139326832

IUPAC(Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane
SMILESC/C(=C/CCC(C)(OCC(F)(F)F)OCC(F)(F)F)CCCC(C)CCCC(C)C.CC(=CCCC1(C)OCC(C)(C)CO1)CCCC(C)CCCC(C)C
InChIInChI=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/b;19-13-
InChIKeyIFNUVCUHQSSYPC-CVYWMDCRSA-N
MW801.13 g/mol
LogP15.35
Rot. Bonds26

About (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-(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-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane (PubChem CID 139326832) 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-(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-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane
PubChem CID139326832
Molecular FormulaC45H82F6O4
Molecular Weight801.13 g/mol
Exact Mass800.61
IUPAC Name(Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane
SMILESC/C(=C/CCC(C)(OCC(F)(F)F)OCC(F)(F)F)CCCC(C)CCCC(C)C.CC(=CCCC1(C)OCC(C)(C)CO1)CCCC(C)CCCC(C)C
InChIInChI=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/b;19-13-
InChIKeyIFNUVCUHQSSYPC-CVYWMDCRSA-N
XLogP15.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane with MolForge

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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-(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-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane (CID 139326832) is (Z)-6,10,14-trimethyl-2,2-bis(2,2,2-trifluoroethoxy)pentadec-5-ene;2,5,5-trimethyl-2-(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-(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-(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.CC(=CCCC1(C)OCC(C)(C)CO1)CCCC(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-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane?
The InChIKey is IFNUVCUHQSSYPC-CVYWMDCRSA-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/b;19-13-.
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-(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-(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-(4,8,12-trimethyltridec-3-enyl)-1,3-dioxane is sourced from PubChem (CID 139326832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).