2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate

C39H44O9 — CID 10532347

IUPAC2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)OC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H44O9/c1-37(2,3)31(40)24-10-16-27(17-11-24)34(43)46-22-30(48-36(45)29-20-14-26(15-21-29)33(42)39(7,8)9)23-47-35(44)28-18-12-25(13-19-28)32(41)38(4,5)6/h10-21,30H,22-23H2,1-9H3
InChIKeyJDHNBKZEFWCNLR-UHFFFAOYSA-N
MW656.77 g/mol
LogP7.61
Rot. Bonds11

About 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate

2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10532347) has the molecular formula C39H44O9 and a molecular weight of 656.77 g/mol. Its IUPAC name is 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10532347
Molecular FormulaC39H44O9
Molecular Weight656.77 g/mol
Exact Mass656.30
IUPAC Name2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)OC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C39H44O9/c1-37(2,3)31(40)24-10-16-27(17-11-24)34(43)46-22-30(48-36(45)29-20-14-26(15-21-29)33(42)39(7,8)9)23-47-35(44)28-18-12-25(13-19-28)32(41)38(4,5)6/h10-21,30H,22-23H2,1-9H3
InChIKeyJDHNBKZEFWCNLR-UHFFFAOYSA-N
XLogP7.61
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate (CID 10532347) is 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)C(=O)c1ccc(C(=O)OCC(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)OC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is JDHNBKZEFWCNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O9/c1-37(2,3)31(40)24-10-16-27(17-11-24)34(43)46-22-30(48-36(45)29-20-14-26(15-21-29)33(42)39(7,8)9)23-47-35(44)28-18-12-25(13-19-28)32(41)38(4,5)6/h10-21,30H,22-23H2,1-9H3.
What are the key properties of 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate?
2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 656.77 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxy]propyl 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10532347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).