[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate

C16H25F3O4 — CID 129118690

IUPAC[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C16H25F3O4/c1-9(2)13(20)22-12-7-11(8-12)14(4,5)23-10(3)15(6,21)16(17,18)19/h10-12,21H,1,7-8H2,2-6H3
InChIKeyNXVRTVZPCFXESD-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.38
Rot. Bonds6

About [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate

[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate (PubChem CID 129118690) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
PubChem CID129118690
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C16H25F3O4/c1-9(2)13(20)22-12-7-11(8-12)14(4,5)23-10(3)15(6,21)16(17,18)19/h10-12,21H,1,7-8H2,2-6H3
InChIKeyNXVRTVZPCFXESD-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
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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Related Compounds

CID 89778627
CID 89778627
CID 25212003
CID 25212003
CID 58226061
CID 58226061
CID 58226065
CID 58226065
CID 59126186
CID 59126186
CID 126536530
CID 126536530
CID 126537216
CID 126537216
CID 129118460
CID 129118460
CID 129118466
CID 129118466
CID 129118471
CID 129118471
CID 129118478
CID 129118478
CID 129118481
CID 129118481

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate (CID 129118690) is [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C(C)(C)OC(C)C(C)(O)C(F)(F)F)C1.
What is the InChIKey of [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
The InChIKey is NXVRTVZPCFXESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-9(2)13(20)22-12-7-11(8-12)14(4,5)23-10(3)15(6,21)16(17,18)19/h10-12,21H,1,7-8H2,2-6H3.
What are the key properties of [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate?
[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate has a molecular weight of 338.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).