[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate

C14H19F5O3 — CID 58995460

IUPAC[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H19F5O3/c1-9(2)10(20)22-12(7-5-4-6-8-12)13(15,16)11(3,21)14(17,18)19/h21H,1,4-8H2,2-3H3
InChIKeyDWMWVUOWKOSTGO-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.76
Rot. Bonds4

About [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate

[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58995460) has the molecular formula C14H19F5O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58995460
Molecular FormulaC14H19F5O3
Molecular Weight330.29 g/mol
Exact Mass330.13
IUPAC Name[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H19F5O3/c1-9(2)10(20)22-12(7-5-4-6-8-12)13(15,16)11(3,21)14(17,18)19/h21H,1,4-8H2,2-3H3
InChIKeyDWMWVUOWKOSTGO-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate (CID 58995460) is [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is DWMWVUOWKOSTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F5O3/c1-9(2)10(20)22-12(7-5-4-6-8-12)13(15,16)11(3,21)14(17,18)19/h21H,1,4-8H2,2-3H3.
What are the key properties of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate?
[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 330.29 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58995460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).