[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C26H44F2O4 — CID 134246217

IUPAC[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H44F2O4/c1-4-5-6-7-20-10-14-24(15-11-20)32-26(27,28)23-12-8-21(9-13-23)16-22(17-29)18-31-25(30)19(2)3/h20-24,29H,2,4-18H2,1,3H3
InChIKeyIJLWZLJOWHSLRE-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.66
Rot. Bonds13

About [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 134246217) has the molecular formula C26H44F2O4 and a molecular weight of 458.63 g/mol. Its IUPAC name is [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID134246217
Molecular FormulaC26H44F2O4
Molecular Weight458.63 g/mol
Exact Mass458.32
IUPAC Name[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C26H44F2O4/c1-4-5-6-7-20-10-14-24(15-11-20)32-26(27,28)23-12-8-21(9-13-23)16-22(17-29)18-31-25(30)19(2)3/h20-24,29H,2,4-18H2,1,3H3
InChIKeyIJLWZLJOWHSLRE-UHFFFAOYSA-N
XLogP6.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645799
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244646
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
[2-[4-[(E)-1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 4-hydroxy-2-methylidenebutanoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate;[3-(2-methylprop-2-enoyloxy)-2-[4-[1,1,2,2-tetrafluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 160518970
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524848
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 134246217) is [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is IJLWZLJOWHSLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2O4/c1-4-5-6-7-20-10-14-24(15-11-20)32-26(27,28)23-12-8-21(9-13-23)16-22(17-29)18-31-25(30)19(2)3/h20-24,29H,2,4-18H2,1,3H3.
What are the key properties of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 458.63 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).