tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate

C27H36O12 — CID 22460255

IUPACtris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCCOC(=O)C(=C)C)CC(C(=O)OCCOC(=O)C(=C)C)C1
InChIInChI=1S/C27H36O12/c1-16(2)22(28)34-7-10-37-25(31)19-13-20(26(32)38-11-8-35-23(29)17(3)4)15-21(14-19)27(33)39-12-9-36-24(30)18(5)6/h19-21H,1,3,5,7-15H2,2,4,6H3
InChIKeyIEHQWSOFWLZWQE-UHFFFAOYSA-N
MW552.57 g/mol
LogP2.01
Rot. Bonds15

About tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate

tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 22460255) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
PubChem CID22460255
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Nametris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCCOC(=O)C(=C)C)CC(C(=O)OCCOC(=O)C(=C)C)C1
InChIInChI=1S/C27H36O12/c1-16(2)22(28)34-7-10-37-25(31)19-13-20(26(32)38-11-8-35-23(29)17(3)4)15-21(14-19)27(33)39-12-9-36-24(30)18(5)6/h19-21H,1,3,5,7-15H2,2,4,6H3
InChIKeyIEHQWSOFWLZWQE-UHFFFAOYSA-N
XLogP2.01
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O,3-O-bis(2,2,2-trifluoroethyl) cyclohexane-1,3,5-tricarboxylate
CID 118893808
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(1,1,1-trifluoropropan-2-yl) cyclohexane-1,3,5-tricarboxylate
CID 118893818
1-O,3-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate
CID 130411795
Bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate
CID 11476412
Tris[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3,5-tricarboxylate
CID 21996802
5-[2-(2-Methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid
CID 22460259
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 54273036
3-O,5-O-bis(2-methoxyethyl) 1-O-methyl 1,1,3-trimethylhex-5-ene-1,3,5-tricarboxylate
CID 57652976
[4-[6-(2-Methylprop-2-enoyloxy)hexanoyloxymethyl]cyclohexyl]methyl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 57667433
2-(2-Methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate
CID 58048865
Pentatriacontakis[2-(2-methylprop-2-enoyloxy)ethyl] 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontamethylhenheptacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-pentatriacontacarboxylate
CID 58122047
Triacontakis[2-(2-methylprop-2-enoyloxy)ethyl] 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58122059

Frequently Asked Questions

What is the IUPAC name of tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate (CID 22460255) is tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate is C=C(C)C(=O)OCCOC(=O)C1CC(C(=O)OCCOC(=O)C(=C)C)CC(C(=O)OCCOC(=O)C(=C)C)C1.
What is the InChIKey of tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is IEHQWSOFWLZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O12/c1-16(2)22(28)34-7-10-37-25(31)19-13-20(26(32)38-11-8-35-23(29)17(3)4)15-21(14-19)27(33)39-12-9-36-24(30)18(5)6/h19-21H,1,3,5,7-15H2,2,4,6H3.
What are the key properties of tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate?
tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 552.57 g/mol, XLogP of 2.01, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 22460255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).