[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate

C33H58O5 — CID 139524924

IUPAC[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(CCCC)(COC(=O)C(C)(C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C33H58O5/c1-7-9-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)33(21-10-8-2,23-37-30(35)25(3)4)24-38-31(36)32(5,6)22-34/h26-29,34H,3,7-24H2,1-2,4-6H3
InChIKeySZBHSFCMAOHQBO-UHFFFAOYSA-N
MW534.82 g/mol
LogP8.04
Rot. Bonds16

About [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate

[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 139524924) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID139524924
Molecular FormulaC33H58O5
Molecular Weight534.82 g/mol
Exact Mass534.43
IUPAC Name[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OCC(CCCC)(COC(=O)C(C)(C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C33H58O5/c1-7-9-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)33(21-10-8-2,23-37-30(35)25(3)4)24-38-31(36)32(5,6)22-34/h26-29,34H,3,7-24H2,1-2,4-6H3
InChIKeySZBHSFCMAOHQBO-UHFFFAOYSA-N
XLogP8.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 58.04
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'}

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Related Compounds

[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529811
[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 145411469
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
[2-[[4-[difluoro-(4-pentylcyclohexyl)oxymethyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 166645799
[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-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate
CID 138529447
[5-(2-methylprop-2-enoyloxy)-3-[[4-[3-(4-pentylcyclohexyl)propoxy]cyclohexyl]methyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524848
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2,2-dimethylpropanoate
CID 138710838
[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-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate (CID 139524924) is [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate is C=C(C)C(=O)OCC(CCCC)(COC(=O)C(C)(C)CO)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is SZBHSFCMAOHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O5/c1-7-9-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)33(21-10-8-2,23-37-30(35)25(3)4)24-38-31(36)32(5,6)22-34/h26-29,34H,3,7-24H2,1-2,4-6H3.
What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate?
[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 534.82 g/mol, XLogP of 8.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 139524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).