[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate

C29H36O4 — CID 118530038

IUPAC[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H36O4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4/h5-8,11-12,15-16,21,23,26H,1,9-10,13-14,17-19H2,2-4H3
InChIKeyNBOXNJYLMXKYFA-UHFFFAOYSA-N
MW448.60 g/mol
LogP6.52
Rot. Bonds9

About [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate

[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate (PubChem CID 118530038) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
PubChem CID118530038
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
SMILESC=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H36O4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4/h5-8,11-12,15-16,21,23,26H,1,9-10,13-14,17-19H2,2-4H3
InChIKeyNBOXNJYLMXKYFA-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane
CID 123297165
[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane
CID 158182967
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246556
1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)benzene
CID 163396253
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
3-[4-(4-cyclohexylcyclohexyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]propanoic acid
CID 134200855
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate (CID 118530038) is [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate is C=C(C)C(=O)OCc1ccc(CC2CCC(c3ccc(COC(=O)C(C)C)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate?
The InChIKey is NBOXNJYLMXKYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O4/c1-20(2)28(30)32-18-24-7-5-22(6-8-24)17-23-9-13-26(14-10-23)27-15-11-25(12-16-27)19-33-29(31)21(3)4/h5-8,11-12,15-16,21,23,26H,1,9-10,13-14,17-19H2,2-4H3.
What are the key properties of [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate?
[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate has a molecular weight of 448.60 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 118530038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).