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

C53H60O12 — CID 10843367

IUPAC[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]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)(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C53H60O12/c1-49(2,3)41(54)33-13-21-37(22-14-33)45(58)62-29-53(30-63-46(59)38-23-15-34(16-24-38)42(55)50(4,5)6,31-64-47(60)39-25-17-35(18-26-39)43(56)51(7,8)9)32-65-48(61)40-27-19-36(20-28-40)44(57)52(10,11)12/h13-28H,29-32H2,1-12H3
InChIKeyZZXHMUVSMNGFRJ-UHFFFAOYSA-N
MW889.05 g/mol
LogP10.32
Rot. Bonds16

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

[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10843367) has the molecular formula C53H60O12 and a molecular weight of 889.05 g/mol. Its IUPAC name is [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10843367
Molecular FormulaC53H60O12
Molecular Weight889.05 g/mol
Exact Mass888.41
IUPAC Name[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]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)(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C53H60O12/c1-49(2,3)41(54)33-13-21-37(22-14-33)45(58)62-29-53(30-63-46(59)38-23-15-34(16-24-38)42(55)50(4,5)6,31-64-47(60)39-25-17-35(18-26-39)43(56)51(7,8)9)32-65-48(61)40-27-19-36(20-28-40)44(57)52(10,11)12/h13-28H,29-32H2,1-12H3
InChIKeyZZXHMUVSMNGFRJ-UHFFFAOYSA-N
XLogP10.32
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.05
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
CID 138572836
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
CID 145132515
CID 145132515
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
CID 22561503
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10843367) is [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]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)(COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)COC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is ZZXHMUVSMNGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60O12/c1-49(2,3)41(54)33-13-21-37(22-14-33)45(58)62-29-53(30-63-46(59)38-23-15-34(16-24-38)42(55)50(4,5)6,31-64-47(60)39-25-17-35(18-26-39)43(56)51(7,8)9)32-65-48(61)40-27-19-36(20-28-40)44(57)52(10,11)12/h13-28H,29-32H2,1-12H3.
What are the key properties of [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate?
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 889.05 g/mol, XLogP of 10.32, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10843367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).