[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane

C55H106O6 — CID 158182967

IUPAC[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane
SMILESC.C.C.C.C.C.C.C=C(C)C(=O)OCc1ccc(CC2CCC(CC3CCC(CC4CCC(COC(=O)C(=C)C)CC4)CC3)CC2)cc1COC(=O)C(=C)C.CC.CC.CC
InChIInChI=1S/C42H60O6.3C2H6.7CH4/c1-28(2)40(43)46-25-36-17-15-34(16-18-36)22-32-9-7-31(8-10-32)21-33-11-13-35(14-12-33)23-37-19-20-38(26-47-41(44)29(3)4)39(24-37)27-48-42(45)30(5)6;3*1-2;;;;;;;/h19-20,24,31-36H,1,3,5,7-18,21-23,25-27H2,2,4,6H3;3*1-2H3;7*1H4
InChIKeyFYUYTUATUAHKCY-UHFFFAOYSA-N
MW863.45 g/mol
LogP17.32
Rot. Bonds15

About [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane

[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane (PubChem CID 158182967) has the molecular formula C55H106O6 and a molecular weight of 863.45 g/mol. Its IUPAC name is [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane.

Molecular Properties

Compound Name[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane
PubChem CID158182967
Molecular FormulaC55H106O6
Molecular Weight863.45 g/mol
Exact Mass862.80
IUPAC Name[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane
SMILESC.C.C.C.C.C.C.C=C(C)C(=O)OCc1ccc(CC2CCC(CC3CCC(CC4CCC(COC(=O)C(=C)C)CC4)CC3)CC2)cc1COC(=O)C(=C)C.CC.CC.CC
InChIInChI=1S/C42H60O6.3C2H6.7CH4/c1-28(2)40(43)46-25-36-17-15-34(16-18-36)22-32-9-7-31(8-10-32)21-33-11-13-35(14-12-33)23-37-19-20-38(26-47-41(44)29(3)4)39(24-37)27-48-42(45)30(5)6;3*1-2;;;;;;;/h19-20,24,31-36H,1,3,5,7-18,21-23,25-27H2,2,4,6H3;3*1-2H3;7*1H4
InChIKeyFYUYTUATUAHKCY-UHFFFAOYSA-N
XLogP17.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.45
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane with MolForge

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Related Compounds

[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
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
CID 118530038
[2-(methoxymethyl)-5-(3-oxopropyl)phenyl]methyl 2-methylprop-2-enoate
CID 145309466
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
(2-ethylphenyl)methyl 2-methylprop-2-enoate
CID 22748890
[2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 66870935
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
[2-(oxetan-2-yl)phenyl]methyl 2-methylprop-2-enoate
CID 140573323
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane?
The IUPAC name of [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) is [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane.
What is the SMILES notation for [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane?
The canonical SMILES for [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane is C.C.C.C.C.C.C.C=C(C)C(=O)OCc1ccc(CC2CCC(CC3CCC(CC4CCC(COC(=O)C(=C)C)CC4)CC3)CC2)cc1COC(=O)C(=C)C.CC.CC.CC.
What is the InChIKey of [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane?
The InChIKey is FYUYTUATUAHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O6.3C2H6.7CH4/c1-28(2)40(43)46-25-36-17-15-34(16-18-36)22-32-9-7-31(8-10-32)21-33-11-13-35(14-12-33)23-37-19-20-38(26-47-41(44)29(3)4)39(24-37)27-48-42(45)30(5)6;3*1-2;;;;;;;/h19-20,24,31-36H,1,3,5,7-18,21-23,25-27H2,2,4,6H3;3*1-2H3;7*1H4.
What are the key properties of [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane?
[4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane has a molecular weight of 863.45 g/mol, XLogP of 17.32, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-[[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]methyl 2-methylprop-2-enoate;ethane;methane is sourced from PubChem (CID 158182967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).