methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C26H38N2O6 — CID 172989154

IUPACmethane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C)cc2/C(C)=N/NC)CC1
InChIInChI=1S/C25H34N2O6.CH4/c1-5-23(28)31-14-6-7-15-32-24(29)19-9-11-20(12-10-19)25(30)33-22-13-8-17(2)16-21(22)18(3)27-26-4;/h5,8,13,16,19-20,26H,1,6-7,9-12,14-15H2,2-4H3;1H4/b27-18+;
InChIKeyLSTXALBOIVUHQG-ZEJCXCISSA-N
MW474.60 g/mol
LogP4.34
Rot. Bonds11

About methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 172989154) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namemethane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
PubChem CID172989154
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Namemethane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
SMILESC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C)cc2/C(C)=N/NC)CC1
InChIInChI=1S/C25H34N2O6.CH4/c1-5-23(28)31-14-6-7-15-32-24(29)19-9-11-20(12-10-19)25(30)33-22-13-8-17(2)16-21(22)18(3)27-26-4;/h5,8,13,16,19-20,26H,1,6-7,9-12,14-15H2,2-4H3;1H4/b27-18+;
InChIKeyLSTXALBOIVUHQG-ZEJCXCISSA-N
XLogP4.34
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 172962445
methane;4-O-[3-[(E)-C-methyl-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 172949273
4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134352399
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176
1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454171
4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134412904
4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[4-[cyclopropylidene(4-prop-2-enoyloxybutoxy)methyl]cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 130281278
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
1-O-(4-formyloxybutyl) 4-O-[2-(2-methylbutoxycarbonyl)-4-[4-[3-(2-methylbutoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;prop-1-ene
CID 145152172

Frequently Asked Questions

What is the IUPAC name of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 172989154) is methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is C.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(C)cc2/C(C)=N/NC)CC1.
What is the InChIKey of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is LSTXALBOIVUHQG-ZEJCXCISSA-N. The full InChI is InChI=1S/C25H34N2O6.CH4/c1-5-23(28)31-14-6-7-15-32-24(29)19-9-11-20(12-10-19)25(30)33-22-13-8-17(2)16-21(22)18(3)27-26-4;/h5,8,13,16,19-20,26H,1,6-7,9-12,14-15H2,2-4H3;1H4/b27-18+;.
What are the key properties of methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?
methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-O-[4-methyl-2-[(E)-C-methyl-N-(methylamino)carbonimidoyl]phenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 172989154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).