[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate

C20H33F3O4 — CID 129118464

IUPAC[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(C)(CC)OCC(C)(O)C(F)(F)F)CCC1
InChIInChI=1S/C20H33F3O4/c1-6-18(4,26-13-19(5,25)20(21,22)23)15-9-7-11-16(12-8-10-15)27-17(24)14(2)3/h15-16,25H,2,6-13H2,1,3-5H3
InChIKeyVESUACKRERJPJD-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.94
Rot. Bonds7

About [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate

[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate (PubChem CID 129118464) has the molecular formula C20H33F3O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate
PubChem CID129118464
Molecular FormulaC20H33F3O4
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(C)(CC)OCC(C)(O)C(F)(F)F)CCC1
InChIInChI=1S/C20H33F3O4/c1-6-18(4,26-13-19(5,25)20(21,22)23)15-9-7-11-16(12-8-10-15)27-17(24)14(2)3/h15-16,25H,2,6-13H2,1,3-5H3
InChIKeyVESUACKRERJPJD-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.94
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 [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate (CID 129118464) is [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C(C)(CC)OCC(C)(O)C(F)(F)F)CCC1.
What is the InChIKey of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The InChIKey is VESUACKRERJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3O4/c1-6-18(4,26-13-19(5,25)20(21,22)23)15-9-7-11-16(12-8-10-15)27-17(24)14(2)3/h15-16,25H,2,6-13H2,1,3-5H3.
What are the key properties of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)butan-2-yl]cyclooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).