6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate

C24H26O8 — CID 54565430

IUPAC6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C24H26O8/c1-17(25)31-21-11-7-19(8-12-21)23(27)29-15-5-3-4-6-16-30-24(28)20-9-13-22(14-10-20)32-18(2)26/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZTMHEVIXXYTKEL-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.11
Rot. Bonds11

About 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate

6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate (PubChem CID 54565430) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate.

Molecular Properties

Compound Name6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
PubChem CID54565430
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
SMILESCC(=O)Oc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C24H26O8/c1-17(25)31-21-11-7-19(8-12-21)23(27)29-15-5-3-4-6-16-30-24(28)20-9-13-22(14-10-20)32-18(2)26/h7-14H,3-6,15-16H2,1-2H3
InChIKeyZTMHEVIXXYTKEL-UHFFFAOYSA-N
XLogP4.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
8-[4-[(4-acetyloxyphenyl)methyl]phenoxy]octyl 4-benzoylbenzoate
CID 100957989
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112
3-ethylpentyl 4-acetyloxybenzoate
CID 89326686
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
icosyl 4-methoxybenzoate
CID 71438594
5-bromopentyl 4-methoxybenzoate
CID 164687331

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate?
The IUPAC name of 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate (CID 54565430) is 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate.
What is the SMILES notation for 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate?
The canonical SMILES for 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate is CC(=O)Oc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate?
The InChIKey is ZTMHEVIXXYTKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-17(25)31-21-11-7-19(8-12-21)23(27)29-15-5-3-4-6-16-30-24(28)20-9-13-22(14-10-20)32-18(2)26/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate?
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate has a molecular weight of 442.46 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate is sourced from PubChem (CID 54565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).