(3,4-diacetyloxy-2-ethenoxypentyl) acetate

C13H20O7 — CID 123279901

IUPAC(3,4-diacetyloxy-2-ethenoxypentyl) acetate
SMILESC=COC(COC(C)=O)C(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C13H20O7/c1-6-17-12(7-18-9(3)14)13(20-11(5)16)8(2)19-10(4)15/h6,8,12-13H,1,7H2,2-5H3
InChIKeyVGTAJDUVNBHIEL-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.96
Rot. Bonds8

About (3,4-diacetyloxy-2-ethenoxypentyl) acetate

(3,4-diacetyloxy-2-ethenoxypentyl) acetate (PubChem CID 123279901) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3,4-diacetyloxy-2-ethenoxypentyl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-2-ethenoxypentyl) acetate
PubChem CID123279901
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(3,4-diacetyloxy-2-ethenoxypentyl) acetate
SMILESC=COC(COC(C)=O)C(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C13H20O7/c1-6-17-12(7-18-9(3)14)13(20-11(5)16)8(2)19-10(4)15/h6,8,12-13H,1,7H2,2-5H3
InChIKeyVGTAJDUVNBHIEL-UHFFFAOYSA-N
XLogP0.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(2-acetamido-3,4,5-triacetyloxyhexyl) acetate
CID 558695
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
CID 175942758
CID 175942758
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-2-ethenoxypentyl) acetate?
The IUPAC name of (3,4-diacetyloxy-2-ethenoxypentyl) acetate (CID 123279901) is (3,4-diacetyloxy-2-ethenoxypentyl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-2-ethenoxypentyl) acetate?
The canonical SMILES for (3,4-diacetyloxy-2-ethenoxypentyl) acetate is C=COC(COC(C)=O)C(OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-2-ethenoxypentyl) acetate?
The InChIKey is VGTAJDUVNBHIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-6-17-12(7-18-9(3)14)13(20-11(5)16)8(2)19-10(4)15/h6,8,12-13H,1,7H2,2-5H3.
What are the key properties of (3,4-diacetyloxy-2-ethenoxypentyl) acetate?
(3,4-diacetyloxy-2-ethenoxypentyl) acetate has a molecular weight of 288.30 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-2-ethenoxypentyl) acetate is sourced from PubChem (CID 123279901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).