methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate

C56H80O6 — CID 158008465

IUPACmethane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate
SMILESC.C.C.C=C(C)C(=O)OCOC1CCC(Cc2c(C)c(C)c(C#Cc3c(C)c(C)c(C)c(C)c3C)c(C)c2C)CC1.C=C(C)C(=O)OCOc1c(C)c(C)c(C#CC)c(C)c1C
InChIInChI=1S/C35H46O3.C18H22O3.3CH4/c1-20(2)35(36)38-19-37-31-14-12-30(13-15-31)18-34-28(10)26(8)33(27(9)29(34)11)17-16-32-24(6)22(4)21(3)23(5)25(32)7;1-8-9-16-12(4)14(6)17(15(7)13(16)5)20-10-21-18(19)11(2)3;;;/h30-31H,1,12-15,18-19H2,2-11H3;2,10H2,1,3-7H3;3*1H4
InChIKeyFEOZSOMDERPEAW-UHFFFAOYSA-N
MW849.25 g/mol
LogP13.71
Rot. Bonds10

About methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate

methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate (PubChem CID 158008465) has the molecular formula C56H80O6 and a molecular weight of 849.25 g/mol. Its IUPAC name is methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemethane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate
PubChem CID158008465
Molecular FormulaC56H80O6
Molecular Weight849.25 g/mol
Exact Mass848.60
IUPAC Namemethane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate
SMILESC.C.C.C=C(C)C(=O)OCOC1CCC(Cc2c(C)c(C)c(C#Cc3c(C)c(C)c(C)c(C)c3C)c(C)c2C)CC1.C=C(C)C(=O)OCOc1c(C)c(C)c(C#CC)c(C)c1C
InChIInChI=1S/C35H46O3.C18H22O3.3CH4/c1-20(2)35(36)38-19-37-31-14-12-30(13-15-31)18-34-28(10)26(8)33(27(9)29(34)11)17-16-32-24(6)22(4)21(3)23(5)25(32)7;1-8-9-16-12(4)14(6)17(15(7)13(16)5)20-10-21-18(19)11(2)3;;;/h30-31H,1,12-15,18-19H2,2-11H3;2,10H2,1,3-7H3;3*1H4
InChIKeyFEOZSOMDERPEAW-UHFFFAOYSA-N
XLogP13.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.25
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
magnesium;carbanide;ethanol;1-ethoxy-2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]benzene;1-ethoxy-2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-[2-(2,3,5,6-tetramethylbenzene-4-id-1-yl)ethynyl]phenyl]ethynyl]benzene;3-ethynyl-1,2,4,5-tetramethylbenzene-6-ide;1,2,3,4,5,6-hexamethylbenzene;hydride;hydroxymethyl 2-methylprop-2-enoate;methanethiol;bis(3-methylbut-3-en-2-one);2-methylbut-3-yn-2-ol;bis(1,2,3,4,5-pentamethylbenzene-6-ide);[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-[2-(2,3,5,6-tetramethylbenzene-4-id-1-yl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate;tritioethyne;tungsten
CID 157084487
[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[4-[(Z)-3-[4-[(Z)-3-[4-(2-methylprop-2-enoyloxymethoxy)phenyl]prop-2-enoyl]oxycyclohexyl]oxy-3-oxoprop-1-enyl]phenoxy]methyl 2-methylprop-2-enoate
CID 59360215
ethyl 2-methylprop-2-enoate;methane
CID 159235789
(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
CID 59157329
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl 2-methylprop-2-enoate
CID 176691619
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014

Frequently Asked Questions

What is the IUPAC name of methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate?
The IUPAC name of methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate (CID 158008465) is methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate.
What is the SMILES notation for methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate?
The canonical SMILES for methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate is C.C.C.C=C(C)C(=O)OCOC1CCC(Cc2c(C)c(C)c(C#Cc3c(C)c(C)c(C)c(C)c3C)c(C)c2C)CC1.C=C(C)C(=O)OCOc1c(C)c(C)c(C#CC)c(C)c1C.
What is the InChIKey of methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate?
The InChIKey is FEOZSOMDERPEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O3.C18H22O3.3CH4/c1-20(2)35(36)38-19-37-31-14-12-30(13-15-31)18-34-28(10)26(8)33(27(9)29(34)11)17-16-32-24(6)22(4)21(3)23(5)25(32)7;1-8-9-16-12(4)14(6)17(15(7)13(16)5)20-10-21-18(19)11(2)3;;;/h30-31H,1,12-15,18-19H2,2-11H3;2,10H2,1,3-7H3;3*1H4.
What are the key properties of methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate?
methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate has a molecular weight of 849.25 g/mol, XLogP of 13.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[4-[[2,3,5,6-tetramethyl-4-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]phenyl]methyl]cyclohexyl]oxymethyl 2-methylprop-2-enoate;(2,3,5,6-tetramethyl-4-prop-1-ynylphenoxy)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 158008465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).