[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate

C17H27F3O4 — CID 129118466

IUPAC[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(CC)(CC)OCC(C)(O)C(F)(F)F)C1
InChIInChI=1S/C17H27F3O4/c1-6-16(7-2,23-10-15(5,22)17(18,19)20)12-8-13(9-12)24-14(21)11(3)4/h12-13,22H,3,6-10H2,1-2,4-5H3
InChIKeyAIQVRPFDOPGDDC-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.77
Rot. Bonds8

About [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate

[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate (PubChem CID 129118466) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate
PubChem CID129118466
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(CC)(CC)OCC(C)(O)C(F)(F)F)C1
InChIInChI=1S/C17H27F3O4/c1-6-16(7-2,23-10-15(5,22)17(18,19)20)12-8-13(9-12)24-14(21)11(3)4/h12-13,22H,3,6-10H2,1-2,4-5H3
InChIKeyAIQVRPFDOPGDDC-UHFFFAOYSA-N
XLogP3.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.77
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 126536530
CID 126536530
CID 129118460
CID 129118460
CID 129118464
CID 129118464
CID 129118465
CID 129118465
CID 129118467
CID 129118467
CID 129118471
CID 129118471
CID 129118472
CID 129118472
CID 129118475
CID 129118475
CID 129118478
CID 129118478
CID 129118481
CID 129118481
CID 129118486
CID 129118486

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate (CID 129118466) is [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C(CC)(CC)OCC(C)(O)C(F)(F)F)C1.
What is the InChIKey of [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate?
The InChIKey is AIQVRPFDOPGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-6-16(7-2,23-10-15(5,22)17(18,19)20)12-8-13(9-12)24-14(21)11(3)4/h12-13,22H,3,6-10H2,1-2,4-5H3.
What are the key properties of [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate?
[3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).