tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate

C30H36O12 — CID 23018371

IUPACtris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)C=C)c(C(=O)OCCCCOC(=O)C=C)c1
InChIInChI=1S/C30H36O12/c1-4-25(31)37-15-7-10-18-40-28(34)22-13-14-23(29(35)41-19-11-8-16-38-26(32)5-2)24(21-22)30(36)42-20-12-9-17-39-27(33)6-3/h4-6,13-14,21H,1-3,7-12,15-20H2
InChIKeyIRHSHWMVQCAVMI-UHFFFAOYSA-N
MW588.61 g/mol
LogP3.69
Rot. Bonds21

About tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate

tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate (PubChem CID 23018371) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
PubChem CID23018371
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Nametris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)C=C)c(C(=O)OCCCCOC(=O)C=C)c1
InChIInChI=1S/C30H36O12/c1-4-25(31)37-15-7-10-18-40-28(34)22-13-14-23(29(35)41-19-11-8-16-38-26(32)5-2)24(21-22)30(36)42-20-12-9-17-39-27(33)6-3/h4-6,13-14,21H,1-3,7-12,15-20H2
InChIKeyIRHSHWMVQCAVMI-UHFFFAOYSA-N
XLogP3.69
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 53.69
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

4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283

Frequently Asked Questions

What is the IUPAC name of tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate?
The IUPAC name of tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate (CID 23018371) is tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate.
What is the SMILES notation for tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate?
The canonical SMILES for tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)C=C)c(C(=O)OCCCCOC(=O)C=C)c1.
What is the InChIKey of tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate?
The InChIKey is IRHSHWMVQCAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O12/c1-4-25(31)37-15-7-10-18-40-28(34)22-13-14-23(29(35)41-19-11-8-16-38-26(32)5-2)24(21-22)30(36)42-20-12-9-17-39-27(33)6-3/h4-6,13-14,21H,1-3,7-12,15-20H2.
What are the key properties of tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate?
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate has a molecular weight of 588.61 g/mol, XLogP of 3.69, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 23018371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).