[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate

C15H25F3O4 — CID 129118460

IUPAC[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(CC)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-7-13(5,8-11(4)22-12(19)10(2)3)21-9-14(6,20)15(16,17)18/h11,20H,2,7-9H2,1,3-6H3
InChIKeyZNYAGEHXAIIMMM-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.38
Rot. Bonds8

About [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate

[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate (PubChem CID 129118460) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate
PubChem CID129118460
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CC(C)(CC)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-7-13(5,8-11(4)22-12(19)10(2)3)21-9-14(6,20)15(16,17)18/h11,20H,2,7-9H2,1,3-6H3
InChIKeyZNYAGEHXAIIMMM-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate (CID 129118460) is [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(C)(CC)OCC(C)(O)C(F)(F)F.
What is the InChIKey of [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ZNYAGEHXAIIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-7-13(5,8-11(4)22-12(19)10(2)3)21-9-14(6,20)15(16,17)18/h11,20H,2,7-9H2,1,3-6H3.
What are the key properties of [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate?
[4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate has a molecular weight of 326.36 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)hexan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).