1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate

C46H72O16 — CID 158408213

IUPAC1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)(C)C)CCC1C(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H36O8/c1-14(2)18(24)28-11-12-29-20(26)17-13-15(19(25)30-22(3,4)5)9-10-16(17)21(27)31-23(6,7)8;1-14(2)18(24)28-11-12-29-20(26)16-10-9-15(19(25)30-22(3,4)5)13-17(16)21(27)31-23(6,7)8/h2*15-17H,1,9-13H2,2-8H3
InChIKeyGYYQZWBNOVUFHX-UHFFFAOYSA-N
MW881.07 g/mol
LogP6.73
Rot. Bonds14

About 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate

1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate (PubChem CID 158408213) has the molecular formula C46H72O16 and a molecular weight of 881.07 g/mol. Its IUPAC name is 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
PubChem CID158408213
Molecular FormulaC46H72O16
Molecular Weight881.07 g/mol
Exact Mass880.48
IUPAC Name1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)(C)C)CCC1C(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H36O8/c1-14(2)18(24)28-11-12-29-20(26)17-13-15(19(25)30-22(3,4)5)9-10-16(17)21(27)31-23(6,7)8;1-14(2)18(24)28-11-12-29-20(26)16-10-9-15(19(25)30-22(3,4)5)13-17(16)21(27)31-23(6,7)8/h2*15-17H,1,9-13H2,2-8H3
InChIKeyGYYQZWBNOVUFHX-UHFFFAOYSA-N
XLogP6.73
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.07
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate with MolForge

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Related Compounds

tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
2-O-[2-[(E)-2,6-dimethyl-6-[3-(2-methylbutan-2-yloxycarbonyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexanecarbonyl]oxyhept-2-enoyl]oxyethyl] 1-O,4-O-bis(2-methylbutan-2-yl) cyclohexane-1,2,4-tricarboxylate
CID 163939314
2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 130411650
1-O-(2,2,4,4,5,5,5-heptafluoropentyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(2,2,4,4-tetrafluoropentyl) cyclohexane-1,2,4-tricarboxylate
CID 118893815
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749

Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate (CID 158408213) is 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OC(C)(C)C)CCC1C(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
The InChIKey is GYYQZWBNOVUFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H36O8/c1-14(2)18(24)28-11-12-29-20(26)17-13-15(19(25)30-22(3,4)5)9-10-16(17)21(27)31-23(6,7)8;1-14(2)18(24)28-11-12-29-20(26)16-10-9-15(19(25)30-22(3,4)5)13-17(16)21(27)31-23(6,7)8/h2*15-17H,1,9-13H2,2-8H3.
What are the key properties of 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate?
1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate has a molecular weight of 881.07 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 158408213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).