[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate

C27H48O3 — CID 145411469

IUPAC[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(CC)CCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H48O3/c1-5-7-8-9-22-10-14-24(15-11-22)25-16-12-23(13-17-25)18-19-27(29,6-2)20-30-26(28)21(3)4/h22-25,29H,3,5-20H2,1-2,4H3
InChIKeyHMBIWOSMTOVBQJ-UHFFFAOYSA-N
MW420.68 g/mol
LogP7.22
Rot. Bonds12

About [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate

[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate (PubChem CID 145411469) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
PubChem CID145411469
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(CC)CCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H48O3/c1-5-7-8-9-22-10-14-24(15-11-22)25-16-12-23(13-17-25)18-19-27(29,6-2)20-30-26(28)21(3)4/h22-25,29H,3,5-20H2,1-2,4H3
InChIKeyHMBIWOSMTOVBQJ-UHFFFAOYSA-N
XLogP7.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 57.22
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'}

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Related Compounds

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-ethyl-3-hydroxy-2-methylidenepentanoate
CID 146784418
[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524924
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
[2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411275
[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529811
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[5-hydroxy-3-methyl-2-[4-(4-pentylcyclohexyl)cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 138529261
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate
CID 138529447
[2-(2-hydroxyethyl)-4-(2-methylprop-2-enoyloxy)-3-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 134245304
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate (CID 145411469) is [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)(CC)CCC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
The InChIKey is HMBIWOSMTOVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-5-7-8-9-22-10-14-24(15-11-22)25-16-12-23(13-17-25)18-19-27(29,6-2)20-30-26(28)21(3)4/h22-25,29H,3,5-20H2,1-2,4H3.
What are the key properties of [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate?
[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate has a molecular weight of 420.68 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).