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

C50H78O16 — CID 163939314

IUPAC2-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
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)CC/C=C(\C)C(=O)OCCOC(=O)C2CC(C(=O)OC(C)(C)CC)CCC2C(=O)OC(C)(C)CC)CC1C(=O)OC(C)(C)CC
InChIInChI=1S/C50H78O16/c1-15-47(7,8)63-41(53)33-21-23-36(45(57)65-48(9,10)16-2)37(29-33)44(56)62-28-26-60-40(52)32(6)19-18-24-50(13,14)64-42(54)34-20-22-35(38(30-34)46(58)66-49(11,12)17-3)43(55)61-27-25-59-39(51)31(4)5/h19,33-38H,4,15-18,20-30H2,1-3,5-14H3/b32-19+
InChIKeyRPPNGQYTCJYNNH-BIZUNTBRSA-N
MW935.16 g/mol
LogP8.04
Rot. Bonds24

About 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

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 (PubChem CID 163939314) has the molecular formula C50H78O16 and a molecular weight of 935.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163939314
Molecular FormulaC50H78O16
Molecular Weight935.16 g/mol
Exact Mass934.53
IUPAC Name2-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
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)CC/C=C(\C)C(=O)OCCOC(=O)C2CC(C(=O)OC(C)(C)CC)CCC2C(=O)OC(C)(C)CC)CC1C(=O)OC(C)(C)CC
InChIInChI=1S/C50H78O16/c1-15-47(7,8)63-41(53)33-21-23-36(45(57)65-48(9,10)16-2)37(29-33)44(56)62-28-26-60-40(52)32(6)19-18-24-50(13,14)64-42(54)34-20-22-35(38(30-34)46(58)66-49(11,12)17-3)43(55)61-27-25-59-39(51)31(4)5/h19,33-38H,4,15-18,20-30H2,1-3,5-14H3/b32-19+
InChIKeyRPPNGQYTCJYNNH-BIZUNTBRSA-N
XLogP8.04
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.16
LogP ≤ 58.04
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 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 with MolForge

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Related Compounds

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
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-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
2-(2-methylprop-2-enoyloxy)ethyl 3-cyclohexyl-2-methylprop-2-enoate
CID 174865636
2-(2-methylprop-2-enoyloxy)ethyl (2R)-4-oxooxetane-2-carboxylate
CID 101158451
2-(2-methylprop-2-enoyloxy)ethyl 4-oxooxetane-2-carboxylate
CID 101194872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)OC(C)(C)CC/C=C(\C)C(=O)OCCOC(=O)C2CC(C(=O)OC(C)(C)CC)CCC2C(=O)OC(C)(C)CC)CC1C(=O)OC(C)(C)CC.
What is the InChIKey of 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?
The InChIKey is RPPNGQYTCJYNNH-BIZUNTBRSA-N. The full InChI is InChI=1S/C50H78O16/c1-15-47(7,8)63-41(53)33-21-23-36(45(57)65-48(9,10)16-2)37(29-33)44(56)62-28-26-60-40(52)32(6)19-18-24-50(13,14)64-42(54)34-20-22-35(38(30-34)46(58)66-49(11,12)17-3)43(55)61-27-25-59-39(51)31(4)5/h19,33-38H,4,15-18,20-30H2,1-3,5-14H3/b32-19+.
What are the key properties of 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?
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 has a molecular weight of 935.16 g/mol, XLogP of 8.04, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163939314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).