[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate

C19H31F3O3 — CID 139525423

IUPAC[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C19H31F3O3/c1-14(2)18(24)25-13-17(12-23)11-16-8-6-15(7-9-16)5-3-4-10-19(20,21)22/h15-17,23H,1,3-13H2,2H3
InChIKeyHXGHRQGPIWPSTA-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.03
Rot. Bonds10

About [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate

[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 139525423) has the molecular formula C19H31F3O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID139525423
Molecular FormulaC19H31F3O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(CCCCC(F)(F)F)CC1
InChIInChI=1S/C19H31F3O3/c1-14(2)18(24)25-13-17(12-23)11-16-8-6-15(7-9-16)5-3-4-10-19(20,21)22/h15-17,23H,1,3-13H2,2H3
InChIKeyHXGHRQGPIWPSTA-UHFFFAOYSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate (CID 139525423) is [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(CCCCC(F)(F)F)CC1.
What is the InChIKey of [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is HXGHRQGPIWPSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O3/c1-14(2)18(24)25-13-17(12-23)11-16-8-6-15(7-9-16)5-3-4-10-19(20,21)22/h15-17,23H,1,3-13H2,2H3.
What are the key properties of [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
[2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 364.45 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[4-(5,5,5-trifluoropentyl)cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).