2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane

C23H51F5O5 — CID 161341335

About 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane

2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane (PubChem CID 161341335) has the molecular formula C23H51F5O5 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane.

Molecular Properties

• Compound Name: 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane
• PubChem CID: 161341335
• Molecular Formula: C23H51F5O5
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.37
• IUPAC Name: 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane
• SMILES: C.C.C.C.CCC(C)(CO)COCC(C)(C)COCC(C)(CO)COCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C19H35F5O5.4CH4/c1-6-16(4,7-25)11-27-9-15(2,3)10-28-12-17(5,8-26)13-29-14-18(20,21)19(22,23)24;;;;/h25-26H,6-14H2,1-5H3;4*1H4
• InChIKey: VMRXSJUJKOKCGD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane?

The IUPAC name of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane (CID 161341335) is 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane.

What is the SMILES notation for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane?

The canonical SMILES for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane is C.C.C.C.CCC(C)(CO)COCC(C)(C)COCC(C)(CO)COCC(F)(F)C(F)(F)F.

What is the InChIKey of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane?

The InChIKey is VMRXSJUJKOKCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F5O5.4CH4/c1-6-16(4,7-25)11-27-9-15(2,3)10-28-12-17(5,8-26)13-29-14-18(20,21)19(22,23)24;;;;/h25-26H,6-14H2,1-5H3;4*1H4.

What are the key properties of 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane?

2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane has a molecular weight of 502.65 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(hydroxymethyl)-2-methyl-3-(2,2,3,3,3-pentafluoropropoxy)propoxy]-2,2-dimethylpropoxy]methyl]-2-methylbutan-1-ol;methane is sourced from PubChem (CID 161341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).