2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C37H63F3O4 — CID 23405344

IUPAC2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CCC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2
InChIInChI=1S/C37H63F3O4/c1-9-22-41-27(3)43-33(8,37(38,39)40)35-20-18-34(26-35,19-21-35)30(4,5)16-17-31(6,10-2)36-15-14-28(25-36)24-32(36,7)44-29-13-11-12-23-42-29/h27-29H,9-26H2,1-8H3
InChIKeyMXDNNKDZZJIJMN-UHFFFAOYSA-N
MW628.90 g/mol
LogP10.76
Rot. Bonds14

About 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 23405344) has the molecular formula C37H63F3O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID23405344
Molecular FormulaC37H63F3O4
Molecular Weight628.90 g/mol
Exact Mass628.47
IUPAC Name2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CCC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2
InChIInChI=1S/C37H63F3O4/c1-9-22-41-27(3)43-33(8,37(38,39)40)35-20-18-34(26-35,19-21-35)30(4,5)16-17-31(6,10-2)36-15-14-28(25-36)24-32(36,7)44-29-13-11-12-23-42-29/h27-29H,9-26H2,1-8H3
InChIKeyMXDNNKDZZJIJMN-UHFFFAOYSA-N
XLogP10.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 23405344) is 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is CCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CCC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2.
What is the InChIKey of 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is MXDNNKDZZJIJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63F3O4/c1-9-22-41-27(3)43-33(8,37(38,39)40)35-20-18-34(26-35,19-21-35)30(4,5)16-17-31(6,10-2)36-15-14-28(25-36)24-32(36,7)44-29-13-11-12-23-42-29/h27-29H,9-26H2,1-8H3.
What are the key properties of 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 628.90 g/mol, XLogP of 10.76, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3,6-dimethyl-6-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]heptan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 23405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).