[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate

C29H52O4 — CID 134246213

IUPAC[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCCO)CC1CCC(CCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H52O4/c1-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)20-28(21-32-19-18-30)22-33-29(31)23(2)3/h24-28,30H,2,4-22H2,1,3H3
InChIKeyZOFBBUNJMPSKHA-UHFFFAOYSA-N
MW464.73 g/mol
LogP7.09
Rot. Bonds16

About [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate

[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 134246213) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID134246213
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCCO)CC1CCC(CCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H52O4/c1-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)20-28(21-32-19-18-30)22-33-29(31)23(2)3/h24-28,30H,2,4-22H2,1,3H3
InChIKeyZOFBBUNJMPSKHA-UHFFFAOYSA-N
XLogP7.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 57.09
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-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246217
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645799
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[2-[[4-(4-methylpentyl)cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246119
[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-(2-methylprop-2-enoyloxymethyl)-5-[[4-(4-pentylcyclohexyl)cyclohexyl]methyl]-6-prop-2-enoyloxyhexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246716
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[2-(methoxymethyl)-3-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-enal
CID 142282245

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate (CID 134246213) is [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COCCO)CC1CCC(CCC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is ZOFBBUNJMPSKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-4-5-6-7-24-8-10-25(11-9-24)12-13-26-14-16-27(17-15-26)20-28(21-32-19-18-30)22-33-29(31)23(2)3/h24-28,30H,2,4-22H2,1,3H3.
What are the key properties of [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate?
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 464.73 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).