6-methoxyhexanoyloxymethyl 4-acetylbenzoate

C17H22O6 — CID 23396590

IUPAC6-methoxyhexanoyloxymethyl 4-acetylbenzoate
SMILESCOCCCCCC(=O)OCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H22O6/c1-13(18)14-7-9-15(10-8-14)17(20)23-12-22-16(19)6-4-3-5-11-21-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYNLGXPHHHFXFIY-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.75
Rot. Bonds10

About 6-methoxyhexanoyloxymethyl 4-acetylbenzoate

6-methoxyhexanoyloxymethyl 4-acetylbenzoate (PubChem CID 23396590) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 6-methoxyhexanoyloxymethyl 4-acetylbenzoate.

Molecular Properties

Compound Name6-methoxyhexanoyloxymethyl 4-acetylbenzoate
PubChem CID23396590
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name6-methoxyhexanoyloxymethyl 4-acetylbenzoate
SMILESCOCCCCCC(=O)OCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C17H22O6/c1-13(18)14-7-9-15(10-8-14)17(20)23-12-22-16(19)6-4-3-5-11-21-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYNLGXPHHHFXFIY-UHFFFAOYSA-N
XLogP2.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353
Methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of 6-methoxyhexanoyloxymethyl 4-acetylbenzoate?
The IUPAC name of 6-methoxyhexanoyloxymethyl 4-acetylbenzoate (CID 23396590) is 6-methoxyhexanoyloxymethyl 4-acetylbenzoate.
What is the SMILES notation for 6-methoxyhexanoyloxymethyl 4-acetylbenzoate?
The canonical SMILES for 6-methoxyhexanoyloxymethyl 4-acetylbenzoate is COCCCCCC(=O)OCOC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 6-methoxyhexanoyloxymethyl 4-acetylbenzoate?
The InChIKey is YNLGXPHHHFXFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-13(18)14-7-9-15(10-8-14)17(20)23-12-22-16(19)6-4-3-5-11-21-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 6-methoxyhexanoyloxymethyl 4-acetylbenzoate?
6-methoxyhexanoyloxymethyl 4-acetylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhexanoyloxymethyl 4-acetylbenzoate is sourced from PubChem (CID 23396590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).