[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate

C31H52F2O6 — CID 166645799

IUPAC[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52F2O6/c1-6-7-8-9-23-12-16-27(17-13-23)39-31(32,33)26-14-10-24(11-15-26)18-25(19-37-28(35)22(2)3)20-38-29(36)30(4,5)21-34/h23-27,34H,2,6-21H2,1,3-5H3
InChIKeyHTSGHGPKKZLNQS-UHFFFAOYSA-N
MW558.75 g/mol
LogP7.23
Rot. Bonds16

About [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate

[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 166645799) has the molecular formula C31H52F2O6 and a molecular weight of 558.75 g/mol. Its IUPAC name is [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID166645799
Molecular FormulaC31H52F2O6
Molecular Weight558.75 g/mol
Exact Mass558.37
IUPAC Name[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C31H52F2O6/c1-6-7-8-9-23-12-16-27(17-13-23)39-31(32,33)26-14-10-24(11-15-26)18-25(19-37-28(35)22(2)3)20-38-29(36)30(4,5)21-34/h23-27,34H,2,6-21H2,1,3-5H3
InChIKeyHTSGHGPKKZLNQS-UHFFFAOYSA-N
XLogP7.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate with MolForge

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Related Compounds

[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246217
[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524848
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213
[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 166645823
[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524924
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
CID 138710838
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
[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
[2-[[4-(4-methylpentyl)cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246119
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate (CID 166645799) is [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(C)C(=O)OCC(COC(=O)C(C)(C)CO)CC1CCC(C(F)(F)OC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is HTSGHGPKKZLNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52F2O6/c1-6-7-8-9-23-12-16-27(17-13-23)39-31(32,33)26-14-10-24(11-15-26)18-25(19-37-28(35)22(2)3)20-38-29(36)30(4,5)21-34/h23-27,34H,2,6-21H2,1,3-5H3.
What are the key properties of [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate?
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 558.75 g/mol, XLogP of 7.23, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 166645799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).