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

C16H25F3O4 — CID 129118481

IUPAC[2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC1C(CC)(CC)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-6-15(7-2,22-9-14(5,21)16(17,18)19)11-8-12(11)23-13(20)10(3)4/h11-12,21H,3,6-9H2,1-2,4-5H3
InChIKeyCCDNBMUHDBQSJP-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.38
Rot. Bonds8

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

[2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate (PubChem CID 129118481) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate
PubChem CID129118481
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC1C(CC)(CC)OCC(C)(O)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-6-15(7-2,22-9-14(5,21)16(17,18)19)11-8-12(11)23-13(20)10(3)4/h11-12,21H,3,6-9H2,1-2,4-5H3
InChIKeyCCDNBMUHDBQSJP-UHFFFAOYSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate (CID 129118481) is [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC1C(CC)(CC)OCC(C)(O)C(F)(F)F.
What is the InChIKey of [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate?
The InChIKey is CCDNBMUHDBQSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-6-15(7-2,22-9-14(5,21)16(17,18)19)11-8-12(11)23-13(20)10(3)4/h11-12,21H,3,6-9H2,1-2,4-5H3.
What are the key properties of [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate?
[2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate has a molecular weight of 338.37 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 [2-[3-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)pentan-3-yl]cyclopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).