4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid

C76H84O28 — CID 134471453

IUPAC4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESC=CC(=O)COC(COc1ccc(Cc2ccc(OCC(COC(=O)C=C)OC(=O)C3CCCCC3C(=O)O)cc2)cc1)OC(=O)C1CC(C(=O)OC(COC(=O)C=C)COc2ccc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CCCCC4C(=O)O)cc3)cc2)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C76H84O28/c1-5-49(77)37-100-68(44-96-53-31-23-48(24-32-53)34-47-19-27-51(28-20-47)94-39-55(42-98-66(79)7-3)102-74(90)60-16-12-10-14-58(60)70(83)84)104-76(92)64-36-63(61(71(85)86)35-62(64)72(87)88)75(91)103-56(43-99-67(80)8-4)40-95-52-29-21-46(22-30-52)33-45-17-25-50(26-18-45)93-38-54(41-97-65(78)6-2)101-73(89)59-15-11-9-13-57(59)69(81)82/h5-8,17-32,54-64,68H,1-4,9-16,33-44H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyBDUOBUJLJBPRGP-UHFFFAOYSA-N
MW1445.48 g/mol
LogP7.86
Rot. Bonds41

About 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid

4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid (PubChem CID 134471453) has the molecular formula C76H84O28 and a molecular weight of 1445.48 g/mol. Its IUPAC name is 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid
PubChem CID134471453
Molecular FormulaC76H84O28
Molecular Weight1445.48 g/mol
Exact Mass1444.51
IUPAC Name4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid
SMILESC=CC(=O)COC(COc1ccc(Cc2ccc(OCC(COC(=O)C=C)OC(=O)C3CCCCC3C(=O)O)cc2)cc1)OC(=O)C1CC(C(=O)OC(COC(=O)C=C)COc2ccc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CCCCC4C(=O)O)cc3)cc2)C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C76H84O28/c1-5-49(77)37-100-68(44-96-53-31-23-48(24-32-53)34-47-19-27-51(28-20-47)94-39-55(42-98-66(79)7-3)102-74(90)60-16-12-10-14-58(60)70(83)84)104-76(92)64-36-63(61(71(85)86)35-62(64)72(87)88)75(91)103-56(43-99-67(80)8-4)40-95-52-29-21-46(22-30-52)33-45-17-25-50(26-18-45)93-38-54(41-97-65(78)6-2)101-73(89)59-15-11-9-13-57(59)69(81)82/h5-8,17-32,54-64,68H,1-4,9-16,33-44H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyBDUOBUJLJBPRGP-UHFFFAOYSA-N
XLogP7.86
TPSA396.52 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.48
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-[1-[(3Z,4Z)-4-[(Z)-but-2-enylidene]-3-ethylidenecyclohexa-1,5-dien-1-yl]oxy-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1-carboxylic acid
CID 145370261
2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
6-[1-[4-[9-[4-[2-(2-methylidenebut-3-enoyloxy)-3-prop-2-enoyloxypropoxy]phenyl]fluoren-9-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 146642498
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
4-[[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]methyl]-5-prop-2-enoyloxypent-2-enoic acid
CID 126666524
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
6-[1-[4-[[3-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-3-prop-2-enoyloxypropoxy]-5-[[4-[2-[6-(1-hydroxyethenyl)cyclohex-3-ene-1-carbonyl]oxy-3-prop-2-enoyloxypropoxy]-3-methylphenyl]methyl]-4-methylphenyl]methyl]-2-methylphenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 89488679
hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid (CID 134471453) is 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid is C=CC(=O)COC(COc1ccc(Cc2ccc(OCC(COC(=O)C=C)OC(=O)C3CCCCC3C(=O)O)cc2)cc1)OC(=O)C1CC(C(=O)OC(COC(=O)C=C)COc2ccc(Cc3ccc(OCC(COC(=O)C=C)OC(=O)C4CCCCC4C(=O)O)cc3)cc2)C(C(=O)O)CC1C(=O)O.
What is the InChIKey of 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is BDUOBUJLJBPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84O28/c1-5-49(77)37-100-68(44-96-53-31-23-48(24-32-53)34-47-19-27-51(28-20-47)94-39-55(42-98-66(79)7-3)102-74(90)60-16-12-10-14-58(60)70(83)84)104-76(92)64-36-63(61(71(85)86)35-62(64)72(87)88)75(91)103-56(43-99-67(80)8-4)40-95-52-29-21-46(22-30-52)33-45-17-25-50(26-18-45)93-38-54(41-97-65(78)6-2)101-73(89)59-15-11-9-13-57(59)69(81)82/h5-8,17-32,54-64,68H,1-4,9-16,33-44H2,(H,81,82)(H,83,84)(H,85,86)(H,87,88).
What are the key properties of 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid?
4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 1445.48 g/mol, XLogP of 7.86, 41 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-1-(2-oxobut-3-enoxy)ethoxy]carbonyl-6-[1-[4-[[4-[2-(2-carboxycyclohexanecarbonyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-enoyloxypropan-2-yl]oxycarbonylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 134471453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).