[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate

C12H20O6 — CID 87346259

IUPAC[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(C)(COC=O)COC(=O)CC
InChIInChI=1S/C12H20O6/c1-4-10(14)17-7-12(3,6-16-9-13)8-18-11(15)5-2/h9H,4-8H2,1-3H3
InChIKeyRFJGDDDHGNWNSD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.07
Rot. Bonds9

About [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate

[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate (PubChem CID 87346259) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
PubChem CID87346259
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(C)(COC=O)COC(=O)CC
InChIInChI=1S/C12H20O6/c1-4-10(14)17-7-12(3,6-16-9-13)8-18-11(15)5-2/h9H,4-8H2,1-3H3
InChIKeyRFJGDDDHGNWNSD-UHFFFAOYSA-N
XLogP1.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
2,2,2-triaminoethyl propanoate
CID 163440168
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
[(2S)-2,3-diamino-2-methyl-3-oxopropyl] propanoate
CID 174658877
(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
CID 166464395
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
CID 10419963
[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate
CID 87480149
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate?
The IUPAC name of [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate (CID 87346259) is [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate.
What is the SMILES notation for [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate?
The canonical SMILES for [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate is CCC(=O)OCC(C)(COC=O)COC(=O)CC.
What is the InChIKey of [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate?
The InChIKey is RFJGDDDHGNWNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-10(14)17-7-12(3,6-16-9-13)8-18-11(15)5-2/h9H,4-8H2,1-3H3.
What are the key properties of [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate?
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate has a molecular weight of 260.29 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate is sourced from PubChem (CID 87346259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).