2-(benzoyloxymethyl)heptyl benzoate

C22H26O4 — CID 66728228

IUPAC2-(benzoyloxymethyl)heptyl benzoate
SMILESCCCCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-2-3-6-11-18(16-25-21(23)19-12-7-4-8-13-19)17-26-22(24)20-14-9-5-10-15-20/h4-5,7-10,12-15,18H,2-3,6,11,16-17H2,1H3
InChIKeyYKHFZMCWZLHHCF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.90
Rot. Bonds10

About 2-(benzoyloxymethyl)heptyl benzoate

2-(benzoyloxymethyl)heptyl benzoate (PubChem CID 66728228) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(benzoyloxymethyl)heptyl benzoate.

Molecular Properties

Compound Name2-(benzoyloxymethyl)heptyl benzoate
PubChem CID66728228
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-(benzoyloxymethyl)heptyl benzoate
SMILESCCCCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C22H26O4/c1-2-3-6-11-18(16-25-21(23)19-12-7-4-8-13-19)17-26-22(24)20-14-9-5-10-15-20/h4-5,7-10,12-15,18H,2-3,6,11,16-17H2,1H3
InChIKeyYKHFZMCWZLHHCF-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminodecyl benzoate
CID 141308993
benzoic acid;2-ethylhexyl benzoate
CID 90214866
3-hexylundecyl benzoate
CID 134363944
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
5-methyldecyl benzoate
CID 100952637
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
2-hexyldecyl 2-ethylbenzoate
CID 139434549
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxymethyl)heptyl benzoate?
The IUPAC name of 2-(benzoyloxymethyl)heptyl benzoate (CID 66728228) is 2-(benzoyloxymethyl)heptyl benzoate.
What is the SMILES notation for 2-(benzoyloxymethyl)heptyl benzoate?
The canonical SMILES for 2-(benzoyloxymethyl)heptyl benzoate is CCCCCC(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of 2-(benzoyloxymethyl)heptyl benzoate?
The InChIKey is YKHFZMCWZLHHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-6-11-18(16-25-21(23)19-12-7-4-8-13-19)17-26-22(24)20-14-9-5-10-15-20/h4-5,7-10,12-15,18H,2-3,6,11,16-17H2,1H3.
What are the key properties of 2-(benzoyloxymethyl)heptyl benzoate?
2-(benzoyloxymethyl)heptyl benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoyloxymethyl)heptyl benzoate is sourced from PubChem (CID 66728228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).