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

C40H56N2O12 — CID 172949273

IUPACmethane;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
SMILESC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(/C(C)=N/NC)c2)CC1
InChIInChI=1S/C39H52N2O12.CH4/c1-5-34(42)48-21-7-9-23-50-36(44)27-11-15-29(16-12-27)38(46)52-31-19-20-33(32(25-31)26(3)41-40-4)53-39(47)30-17-13-28(14-18-30)37(45)51-24-10-8-22-49-35(43)6-2;/h5-6,19-20,25,27-30,40H,1-2,7-18,21-24H2,3-4H3;1H4/b41-26+;
InChIKeyCQNYYQZUNBVGLR-IVXXXOJESA-N
MW756.89 g/mol
LogP5.79
Rot. Bonds20

About 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

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 (PubChem CID 172949273) has the molecular formula C40H56N2O12 and a molecular weight of 756.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID172949273
Molecular FormulaC40H56N2O12
Molecular Weight756.89 g/mol
Exact Mass756.38
IUPAC Namemethane;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
SMILESC.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(/C(C)=N/NC)c2)CC1
InChIInChI=1S/C39H52N2O12.CH4/c1-5-34(42)48-21-7-9-23-50-36(44)27-11-15-29(16-12-27)38(46)52-31-19-20-33(32(25-31)26(3)41-40-4)53-39(47)30-17-13-28(14-18-30)37(45)51-24-10-8-22-49-35(43)6-2;/h5-6,19-20,25,27-30,40H,1-2,7-18,21-24H2,3-4H3;1H4/b41-26+;
InChIKeyCQNYYQZUNBVGLR-IVXXXOJESA-N
XLogP5.79
TPSA182.19 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.89
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
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
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(/C(C)=N/NC)c2)CC1.
What is the InChIKey of 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?
The InChIKey is CQNYYQZUNBVGLR-IVXXXOJESA-N. The full InChI is InChI=1S/C39H52N2O12.CH4/c1-5-34(42)48-21-7-9-23-50-36(44)27-11-15-29(16-12-27)38(46)52-31-19-20-33(32(25-31)26(3)41-40-4)53-39(47)30-17-13-28(14-18-30)37(45)51-24-10-8-22-49-35(43)6-2;/h5-6,19-20,25,27-30,40H,1-2,7-18,21-24H2,3-4H3;1H4/b41-26+;.
What are the key properties of 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?
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 has a molecular weight of 756.89 g/mol, XLogP of 5.79, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172949273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).