[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate

C21H22O6 — CID 21302052

IUPAC[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
SMILESCCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C21H22O6/c1-3-21(27-16(2)22,14-25-19(23)17-10-6-4-7-11-17)15-26-20(24)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyKMODNPPTYGYYQE-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.41
Rot. Bonds8

About [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate

[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate (PubChem CID 21302052) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate.

Molecular Properties

Compound Name[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
PubChem CID21302052
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
SMILESCCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C21H22O6/c1-3-21(27-16(2)22,14-25-19(23)17-10-6-4-7-11-17)15-26-20(24)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyKMODNPPTYGYYQE-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
2,2,2-trihydroxyethyl benzoate
CID 150026963
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
propyl acetate;propyl benzoate
CID 123140515

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate?
The IUPAC name of [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate (CID 21302052) is [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate.
What is the SMILES notation for [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate?
The canonical SMILES for [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate is CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate?
The InChIKey is KMODNPPTYGYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-3-21(27-16(2)22,14-25-19(23)17-10-6-4-7-11-17)15-26-20(24)18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate?
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate has a molecular weight of 370.40 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate is sourced from PubChem (CID 21302052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).