2,2-bis(acetyloxymethyl)butyl benzoate

C17H22O6 — CID 20870645

IUPAC2,2-bis(acetyloxymethyl)butyl benzoate
SMILESCCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3
InChIKeyMXJGJDVUCBISDR-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds8

About 2,2-bis(acetyloxymethyl)butyl benzoate

2,2-bis(acetyloxymethyl)butyl benzoate (PubChem CID 20870645) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,2-bis(acetyloxymethyl)butyl benzoate.

Molecular Properties

Compound Name2,2-bis(acetyloxymethyl)butyl benzoate
PubChem CID20870645
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2,2-bis(acetyloxymethyl)butyl benzoate
SMILESCCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1
InChIInChI=1S/C17H22O6/c1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3
InChIKeyMXJGJDVUCBISDR-UHFFFAOYSA-N
XLogP2.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
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-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
3-O-[2-(acetyloxymethyl)-2-(hydroxymethyl)butyl] 1-O-[2-[4-[2,2-bis(hydroxymethyl)butoxycarbonyl]benzoyl]oxyethyl] benzene-1,3-dicarboxylate
CID 166055653
[2-(benzoyloxymethyl)-2-(hydroxymethyl)butyl] 4-tert-butylbenzoate
CID 70828948
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
propyl acetate;propyl benzoate
CID 123140515
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(acetyloxymethyl)-3-benzoyloxy-2-(benzoyloxymethyl)propyl] (1S)-bicyclo[4.1.0]hepta-2,4-diene-2-carboxylate
CID 174338173
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
benzyl acetate;benzyl benzoate
CID 158805672
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
CID 158970570
CID 158970570
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
CID 16717100

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(acetyloxymethyl)butyl benzoate?
The IUPAC name of 2,2-bis(acetyloxymethyl)butyl benzoate (CID 20870645) is 2,2-bis(acetyloxymethyl)butyl benzoate.
What is the SMILES notation for 2,2-bis(acetyloxymethyl)butyl benzoate?
The canonical SMILES for 2,2-bis(acetyloxymethyl)butyl benzoate is CCC(COC(C)=O)(COC(C)=O)COC(=O)c1ccccc1.
What is the InChIKey of 2,2-bis(acetyloxymethyl)butyl benzoate?
The InChIKey is MXJGJDVUCBISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-17(10-21-13(2)18,11-22-14(3)19)12-23-16(20)15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3.
What are the key properties of 2,2-bis(acetyloxymethyl)butyl benzoate?
2,2-bis(acetyloxymethyl)butyl benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(acetyloxymethyl)butyl benzoate is sourced from PubChem (CID 20870645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).