6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate

C24H26O8 — CID 18720465

IUPAC6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCCCCCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C24H26O8/c1-17(25)31-21-13-7-5-11-19(21)23(27)29-15-9-3-4-10-16-30-24(28)20-12-6-8-14-22(20)32-18(2)26/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3
InChIKeyPTFMXROCGCJWOY-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.11
Rot. Bonds11

About 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate

6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate (PubChem CID 18720465) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
PubChem CID18720465
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCCCCCCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C24H26O8/c1-17(25)31-21-13-7-5-11-19(21)23(27)29-15-9-3-4-10-16-30-24(28)20-12-6-8-14-22(20)32-18(2)26/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3
InChIKeyPTFMXROCGCJWOY-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

4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
dodecyl 2-propanoyloxybenzoate
CID 173224376
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
CID 140799841
[3-[2-[[3-(2-acetyloxybenzoyl)oxy-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-octoxy-3-oxopropoxy]-2-[(2-acetyloxybenzoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-acetyloxybenzoate
CID 126730774
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate?
The IUPAC name of 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate (CID 18720465) is 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate.
What is the SMILES notation for 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate?
The canonical SMILES for 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCCCCCCOC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate?
The InChIKey is PTFMXROCGCJWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-17(25)31-21-13-7-5-11-19(21)23(27)29-15-9-3-4-10-16-30-24(28)20-12-6-8-14-22(20)32-18(2)26/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3.
What are the key properties of 6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate?
6-(2-acetyloxybenzoyl)oxyhexyl 2-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-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate is sourced from PubChem (CID 18720465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).