6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate

C22H22O6 — CID 102486247

IUPAC6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H22O6/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12,15-16H,1-4,13-14H2
InChIKeyHREVKKMFSCGWBX-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.89
Rot. Bonds11

About 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate

6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate (PubChem CID 102486247) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate.

Molecular Properties

Compound Name6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
PubChem CID102486247
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H22O6/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12,15-16H,1-4,13-14H2
InChIKeyHREVKKMFSCGWBX-UHFFFAOYSA-N
XLogP3.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-formylbenzoate
CID 13404983
4-hydroxybutyl 4-formylbenzoate
CID 88931744
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
5-bromopentyl 4-ethenylbenzoate
CID 54019940
hexyl 4-ethenylbenzoate
CID 12541506
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754

Frequently Asked Questions

What is the IUPAC name of 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate?
The IUPAC name of 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate (CID 102486247) is 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate.
What is the SMILES notation for 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate?
The canonical SMILES for 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate?
The InChIKey is HREVKKMFSCGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c23-15-17-5-9-19(10-6-17)21(25)27-13-3-1-2-4-14-28-22(26)20-11-7-18(16-24)8-12-20/h5-12,15-16H,1-4,13-14H2.
What are the key properties of 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate?
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate has a molecular weight of 382.41 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate is sourced from PubChem (CID 102486247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).