tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate

C48H66O9 — CID 69261130

IUPACtris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
SMILESCC(CC(=O)C1C(C)C=CCC1(C)C)OC(=O)c1cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)c1
InChIInChI=1S/C48H66O9/c1-28-16-13-19-46(7,8)40(28)37(49)22-31(4)55-43(52)34-25-35(44(53)56-32(5)23-38(50)41-29(2)17-14-20-47(41,9)10)27-36(26-34)45(54)57-33(6)24-39(51)42-30(3)18-15-21-48(42,11)12/h13-18,25-33,40-42H,19-24H2,1-12H3
InChIKeyUPATWGCKQJILNW-UHFFFAOYSA-N
MW787.05 g/mol
LogP9.92
Rot. Bonds15

About tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate

tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate (PubChem CID 69261130) has the molecular formula C48H66O9 and a molecular weight of 787.05 g/mol. Its IUPAC name is tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
PubChem CID69261130
Molecular FormulaC48H66O9
Molecular Weight787.05 g/mol
Exact Mass786.47
IUPAC Nametris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
SMILESCC(CC(=O)C1C(C)C=CCC1(C)C)OC(=O)c1cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)c1
InChIInChI=1S/C48H66O9/c1-28-16-13-19-46(7,8)40(28)37(49)22-31(4)55-43(52)34-25-35(44(53)56-32(5)23-38(50)41-29(2)17-14-20-47(41,9)10)27-36(26-34)45(54)57-33(6)24-39(51)42-30(3)18-15-21-48(42,11)12/h13-18,25-33,40-42H,19-24H2,1-12H3
InChIKeyUPATWGCKQJILNW-UHFFFAOYSA-N
XLogP9.92
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.05
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate (CID 69261130) is tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate is CC(CC(=O)C1C(C)C=CCC1(C)C)OC(=O)c1cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)cc(C(=O)OC(C)CC(=O)C2C(C)C=CCC2(C)C)c1.
What is the InChIKey of tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate?
The InChIKey is UPATWGCKQJILNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66O9/c1-28-16-13-19-46(7,8)40(28)37(49)22-31(4)55-43(52)34-25-35(44(53)56-32(5)23-38(50)41-29(2)17-14-20-47(41,9)10)27-36(26-34)45(54)57-33(6)24-39(51)42-30(3)18-15-21-48(42,11)12/h13-18,25-33,40-42H,19-24H2,1-12H3.
What are the key properties of tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate?
tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate has a molecular weight of 787.05 g/mol, XLogP of 9.92, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 69261130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).