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

C24H39F3O3 — CID 138529550

IUPAC[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H39F3O3/c1-17(2)23(29)30-16-22(15-28)21-12-10-20(11-13-21)19-8-6-18(7-9-19)5-3-4-14-24(25,26)27/h18-22,28H,1,3-16H2,2H3
InChIKeyMPIDJSPBTURODW-UHFFFAOYSA-N
MW432.57 g/mol
LogP6.45
Rot. Bonds10

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

[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 138529550) has the molecular formula C24H39F3O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID138529550
Molecular FormulaC24H39F3O3
Molecular Weight432.57 g/mol
Exact Mass432.29
IUPAC Name[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C24H39F3O3/c1-17(2)23(29)30-16-22(15-28)21-12-10-20(11-13-21)19-8-6-18(7-9-19)5-3-4-14-24(25,26)27/h18-22,28H,1,3-16H2,2H3
InChIKeyMPIDJSPBTURODW-UHFFFAOYSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 56.45
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'}

Analyze [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525091
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol;1-(1-methoxy-4-methylpent-4-en-2-yl)-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 142282140
[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 134245304
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246217
[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246239
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate (CID 138529550) is [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1.
What is the InChIKey of [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is MPIDJSPBTURODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O3/c1-17(2)23(29)30-16-22(15-28)21-12-10-20(11-13-21)19-8-6-18(7-9-19)5-3-4-14-24(25,26)27/h18-22,28H,1,3-16H2,2H3.
What are the key properties of [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 432.57 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).