tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate

C45H48O15 — CID 135308581

IUPACtris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)c2cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C45H48O15/c1-43(2,52)37(46)28-7-13-34(14-8-28)55-19-22-58-40(49)31-25-32(41(50)59-23-20-56-35-15-9-29(10-16-35)38(47)44(3,4)53)27-33(26-31)42(51)60-24-21-57-36-17-11-30(12-18-36)39(48)45(5,6)54/h7-18,25-27,52-54H,19-24H2,1-6H3
InChIKeyKKEIXTBPSTVWQE-UHFFFAOYSA-N
MW828.86 g/mol
LogP5.25
Rot. Bonds21

About tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate

tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate (PubChem CID 135308581) has the molecular formula C45H48O15 and a molecular weight of 828.86 g/mol. Its IUPAC name is tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
PubChem CID135308581
Molecular FormulaC45H48O15
Molecular Weight828.86 g/mol
Exact Mass828.30
IUPAC Nametris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
SMILESCC(C)(O)C(=O)c1ccc(OCCOC(=O)c2cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1
InChIInChI=1S/C45H48O15/c1-43(2,52)37(46)28-7-13-34(14-8-28)55-19-22-58-40(49)31-25-32(41(50)59-23-20-56-35-15-9-29(10-16-35)38(47)44(3,4)53)27-33(26-31)42(51)60-24-21-57-36-17-11-30(12-18-36)39(48)45(5,6)54/h7-18,25-27,52-54H,19-24H2,1-6H3
InChIKeyKKEIXTBPSTVWQE-UHFFFAOYSA-N
XLogP5.25
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.86
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
4-O-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 152542710
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
4-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 76585998
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777

Frequently Asked Questions

What is the IUPAC name of tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate (CID 135308581) is tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate is CC(C)(O)C(=O)c1ccc(OCCOC(=O)c2cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)cc(C(=O)OCCOc3ccc(C(=O)C(C)(C)O)cc3)c2)cc1.
What is the InChIKey of tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate?
The InChIKey is KKEIXTBPSTVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O15/c1-43(2,52)37(46)28-7-13-34(14-8-28)55-19-22-58-40(49)31-25-32(41(50)59-23-20-56-35-15-9-29(10-16-35)38(47)44(3,4)53)27-33(26-31)42(51)60-24-21-57-36-17-11-30(12-18-36)39(48)45(5,6)54/h7-18,25-27,52-54H,19-24H2,1-6H3.
What are the key properties of tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate?
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate has a molecular weight of 828.86 g/mol, XLogP of 5.25, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 135308581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).