tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid

C90H135I4O20P — CID 159329569

IUPACtert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid
SMILESC.CC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(C2CCC(=CC(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(C2CCC(=O)CC2)cc1.CCOC(=O)c1ccc(C2CCC(CC(=O)OC(C)(C)C)CC2)cc1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.CI.CI.ICI
InChIInChI=1S/C21H30O4.C21H28O4.C19H26O4.C15H18O3.C10H21O5P.CH2I2.2CH3I.CH4/c2*1-5-24-20(23)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-19(22)25-21(2,3)4;1-19(2,3)23-17(20)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22;1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5;2-1-3;2*1-2;/h10-13,15-16H,5-9,14H2,1-4H3;10-14,16H,5-9H2,1-4H3;8-11,13-14H,4-7,12H2,1-3H3,(H,21,22);3-6,12H,2,7-10H2,1H3;6-8H2,1-5H3;1H2;2*1H3;1H4/b;15-14-;;;;;;;
InChIKeyLEUNSAYEIMDFAN-MWHOPCDJSA-N
MW2075.64 g/mol
LogP24.28
Rot. Bonds22

About tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid

tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid (PubChem CID 159329569) has the molecular formula C90H135I4O20P and a molecular weight of 2075.64 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid
PubChem CID159329569
Molecular FormulaC90H135I4O20P
Molecular Weight2075.64 g/mol
Exact Mass2074.55
IUPAC Nametert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid
SMILESC.CC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(C2CCC(=CC(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(C2CCC(=O)CC2)cc1.CCOC(=O)c1ccc(C2CCC(CC(=O)OC(C)(C)C)CC2)cc1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.CI.CI.ICI
InChIInChI=1S/C21H30O4.C21H28O4.C19H26O4.C15H18O3.C10H21O5P.CH2I2.2CH3I.CH4/c2*1-5-24-20(23)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-19(22)25-21(2,3)4;1-19(2,3)23-17(20)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22;1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5;2-1-3;2*1-2;/h10-13,15-16H,5-9,14H2,1-4H3;10-14,16H,5-9H2,1-4H3;8-11,13-14H,4-7,12H2,1-3H3,(H,21,22);3-6,12H,2,7-10H2,1H3;6-8H2,1-5H3;1H2;2*1H3;1H4/b;15-14-;;;;;;;
InChIKeyLEUNSAYEIMDFAN-MWHOPCDJSA-N
XLogP24.28
TPSA274.00 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.64
LogP ≤ 524.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid with MolForge

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Related Compounds

ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
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5-[[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 66740025
tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
CID 19602907
methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
CID 174776582
CID 169431280
CID 169431280
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-[(3S)-2-oxooxolan-3-yl]benzoate
CID 164681633
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
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CID 163370856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid?
The IUPAC name of tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid (CID 159329569) is tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid.
What is the SMILES notation for tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid?
The canonical SMILES for tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid is C.CC(C)(C)OC(=O)CC1CCC(c2ccc(C(=O)O)cc2)CC1.CCOC(=O)c1ccc(C2CCC(=CC(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(C2CCC(=O)CC2)cc1.CCOC(=O)c1ccc(C2CCC(CC(=O)OC(C)(C)C)CC2)cc1.CCOP(=O)(CC(=O)OC(C)(C)C)OCC.CI.CI.ICI.
What is the InChIKey of tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid?
The InChIKey is LEUNSAYEIMDFAN-MWHOPCDJSA-N. The full InChI is InChI=1S/C21H30O4.C21H28O4.C19H26O4.C15H18O3.C10H21O5P.CH2I2.2CH3I.CH4/c2*1-5-24-20(23)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-19(22)25-21(2,3)4;1-19(2,3)23-17(20)12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21)22;1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12;1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5;2-1-3;2*1-2;/h10-13,15-16H,5-9,14H2,1-4H3;10-14,16H,5-9H2,1-4H3;8-11,13-14H,4-7,12H2,1-3H3,(H,21,22);3-6,12H,2,7-10H2,1H3;6-8H2,1-5H3;1H2;2*1H3;1H4/b;15-14-;;;;;;;.
What are the key properties of tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid?
tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid has a molecular weight of 2075.64 g/mol, XLogP of 24.28, 22 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphorylacetate;diiodomethane;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoate;ethyl 4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclohexyl]benzoate;ethyl 4-(4-oxocyclohexyl)benzoate;iodomethane;methane;4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]benzoic acid is sourced from PubChem (CID 159329569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).