(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate

C13H22O8 — CID 539466

IUPAC(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
SMILESCOCC(OC(C)=O)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O8/c1-8(14)19-7-12(21-10(3)16)13(18-5)11(6-17-4)20-9(2)15/h11-13H,6-7H2,1-5H3
InChIKeyOOLPCAUHZGRXBM-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.07
Rot. Bonds9

About (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate

(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate (PubChem CID 539466) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate.

Molecular Properties

Compound Name(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
PubChem CID539466
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
SMILESCOCC(OC(C)=O)C(OC)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C13H22O8/c1-8(14)19-7-12(21-10(3)16)13(18-5)11(6-17-4)20-9(2)15/h11-13H,6-7H2,1-5H3
InChIKeyOOLPCAUHZGRXBM-UHFFFAOYSA-N
XLogP0.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(2R,3R,4S,5S)-5-acetyloxy-1-deuterio-2,3,4,6-tetramethoxyhexyl] acetate
CID 24745070
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
CID 175460303
[(2R,3R,4R,5R)-3,4,5-triacetyloxy-2,6-bis(deuteriomethoxy)hexyl] acetate
CID 146681599
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
CID 163075539
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924

Frequently Asked Questions

What is the IUPAC name of (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate?
The IUPAC name of (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate (CID 539466) is (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate.
What is the SMILES notation for (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate?
The canonical SMILES for (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate is COCC(OC(C)=O)C(OC)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate?
The InChIKey is OOLPCAUHZGRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O8/c1-8(14)19-7-12(21-10(3)16)13(18-5)11(6-17-4)20-9(2)15/h11-13H,6-7H2,1-5H3.
What are the key properties of (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate?
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate has a molecular weight of 306.31 g/mol, XLogP of 0.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diacetyloxy-3,5-dimethoxypentyl) acetate is sourced from PubChem (CID 539466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).