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

C27H32O7 — CID 10742908

IUPAC[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32O7/c1-26(2,3)22(29)17-7-11-19(12-8-17)24(31)33-15-21(28)16-34-25(32)20-13-9-18(10-14-20)23(30)27(4,5)6/h7-14,21,28H,15-16H2,1-6H3
InChIKeyNCWNWINKXGTPDW-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.52
Rot. Bonds8

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

[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10742908) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10742908
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H32O7/c1-26(2,3)22(29)17-7-11-19(12-8-17)24(31)33-15-21(28)16-34-25(32)20-13-9-18(10-14-20)23(30)27(4,5)6/h7-14,21,28H,15-16H2,1-6H3
InChIKeyNCWNWINKXGTPDW-UHFFFAOYSA-N
XLogP4.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10742908) is [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)C(=O)c1ccc(C(=O)OCC(O)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is NCWNWINKXGTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O7/c1-26(2,3)22(29)17-7-11-19(12-8-17)24(31)33-15-21(28)16-34-25(32)20-13-9-18(10-14-20)23(30)27(4,5)6/h7-14,21,28H,15-16H2,1-6H3.
What are the key properties of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate?
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 468.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2-hydroxypropyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10742908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).