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

C28H43F3O5 — CID 139525091

IUPAC[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C28H43F3O5/c1-19(2)26(33)35-17-25(18-36-27(34)20(3)16-32)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-15-28(29,30)31/h21-25,32H,1,3-18H2,2H3
InChIKeyCILWZAVTKBWQEY-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.55
Rot. Bonds13

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

[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139525091) has the molecular formula C28H43F3O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID139525091
Molecular FormulaC28H43F3O5
Molecular Weight516.64 g/mol
Exact Mass516.31
IUPAC Name[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1
InChIInChI=1S/C28H43F3O5/c1-19(2)26(33)35-17-25(18-36-27(34)20(3)16-32)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-15-28(29,30)31/h21-25,32H,1,3-18H2,2H3
InChIKeyCILWZAVTKBWQEY-UHFFFAOYSA-N
XLogP6.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[3-hydroxy-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 138529550
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[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-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 134245378
[2-[[4-(4-methylpentyl)cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246119
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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 139525091) is [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCC(F)(F)F)CC2)CC1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CILWZAVTKBWQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F3O5/c1-19(2)26(33)35-17-25(18-36-27(34)20(3)16-32)24-13-11-23(12-14-24)22-9-7-21(8-10-22)6-4-5-15-28(29,30)31/h21-25,32H,1,3-18H2,2H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 516.64 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139525091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).