[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate

C13H22O7 — CID 10913266

IUPAC[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
SMILESCCC(=O)OCOC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C13H22O7/c1-4-11(14)17-7-10(8-18-12(15)5-2)19-9-20-13(16)6-3/h10H,4-9H2,1-3H3
InChIKeyLCUHXTASXKVDTL-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.19
Rot. Bonds10

About [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate

[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate (PubChem CID 10913266) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate.

Molecular Properties

Compound Name[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
PubChem CID10913266
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
SMILESCCC(=O)OCOC(COC(=O)CC)COC(=O)CC
InChIInChI=1S/C13H22O7/c1-4-11(14)17-7-10(8-18-12(15)5-2)19-9-20-13(16)6-3/h10H,4-9H2,1-3H3
InChIKeyLCUHXTASXKVDTL-UHFFFAOYSA-N
XLogP1.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-di(propan-2-yloxy)propan-2-yloxymethyl propanoate
CID 19753420
[3-butanoyloxy-2-(methoxymethoxy)propyl] butanoate
CID 19753409
[2-(acetyloxymethoxy)-3-octadecanoyloxypropyl] octadecanoate
CID 19753383
2,3-di(propanoyloxy)propyl 2-methylpropanoate
CID 121433991
(4-hydroxy-2-propanoyloxybutyl) propanoate
CID 54419057
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
(2-methyl-3-oxobutyl) propanoate
CID 87670763
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340

Frequently Asked Questions

What is the IUPAC name of [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate?
The IUPAC name of [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate (CID 10913266) is [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate.
What is the SMILES notation for [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate?
The canonical SMILES for [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate is CCC(=O)OCOC(COC(=O)CC)COC(=O)CC.
What is the InChIKey of [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate?
The InChIKey is LCUHXTASXKVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-4-11(14)17-7-10(8-18-12(15)5-2)19-9-20-13(16)6-3/h10H,4-9H2,1-3H3.
What are the key properties of [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate?
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate has a molecular weight of 290.31 g/mol, XLogP of 1.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate is sourced from PubChem (CID 10913266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).