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

C19H31F3O4 — CID 129118465

IUPAC[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CCC1
InChIInChI=1S/C19H31F3O4/c1-13(2)16(23)26-15-10-6-8-14(9-7-11-15)17(3,4)25-12-18(5,24)19(20,21)22/h14-15,24H,1,6-12H2,2-5H3
InChIKeyQPNKHSLHTRLHNW-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.55
Rot. Bonds6

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

[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate (PubChem CID 129118465) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate
PubChem CID129118465
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CCC1
InChIInChI=1S/C19H31F3O4/c1-13(2)16(23)26-15-10-6-8-14(9-7-11-15)17(3,4)25-12-18(5,24)19(20,21)22/h14-15,24H,1,6-12H2,2-5H3
InChIKeyQPNKHSLHTRLHNW-UHFFFAOYSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.55
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)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate (CID 129118465) is [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C(C)(C)OCC(C)(O)C(F)(F)F)CCC1.
What is the InChIKey of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
The InChIKey is QPNKHSLHTRLHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O4/c1-13(2)16(23)26-15-10-6-8-14(9-7-11-15)17(3,4)25-12-18(5,24)19(20,21)22/h14-15,24H,1,6-12H2,2-5H3.
What are the key properties of [5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate?
[5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate has a molecular weight of 380.45 g/mol, XLogP of 4.55, 6 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)propan-2-yl]cyclooctyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).