[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate

C13H12O12 — CID 18533837

IUPAC[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
SMILESO=CC(=O)OCC(COC(=O)C=O)(COC(=O)C=O)COC(=O)C=O
InChIInChI=1S/C13H12O12/c14-1-9(18)22-5-13(6-23-10(19)2-15,7-24-11(20)3-16)8-25-12(21)4-17/h1-4H,5-8H2
InChIKeyFRYWSKBDMXHDLK-UHFFFAOYSA-N
MW360.23 g/mol
LogP-3.06
Rot. Bonds12

About [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate

[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate (PubChem CID 18533837) has the molecular formula C13H12O12 and a molecular weight of 360.23 g/mol. Its IUPAC name is [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate.

Molecular Properties

Compound Name[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
PubChem CID18533837
Molecular FormulaC13H12O12
Molecular Weight360.23 g/mol
Exact Mass360.03
IUPAC Name[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate
SMILESO=CC(=O)OCC(COC(=O)C=O)(COC(=O)C=O)COC(=O)C=O
InChIInChI=1S/C13H12O12/c14-1-9(18)22-5-13(6-23-10(19)2-15,7-24-11(20)3-16)8-25-12(21)4-17/h1-4H,5-8H2
InChIKeyFRYWSKBDMXHDLK-UHFFFAOYSA-N
XLogP-3.06
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[3-(3-sulfanylprop-2-enoyloxy)-2,2-bis(3-sulfanylprop-2-enoyloxymethyl)propyl] 3-sulfanylprop-2-enoate
CID 141022171
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
ethyl 2-oxoacetate;palladium;hydrate
CID 174594654
ethanol;ethyl 2-oxoacetate
CID 160797373
carbamoyl 2-oxoacetate
CID 139389967
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2-[[3-[(2E,4E)-hexa-2,4-dienoyl]oxy-2,2-bis[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propoxy]methyl]-2-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]propyl] (2E,4E)-hexa-2,4-dienoate
CID 141046794
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007

Frequently Asked Questions

What is the IUPAC name of [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate?
The IUPAC name of [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate (CID 18533837) is [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate.
What is the SMILES notation for [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate?
The canonical SMILES for [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate is O=CC(=O)OCC(COC(=O)C=O)(COC(=O)C=O)COC(=O)C=O.
What is the InChIKey of [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate?
The InChIKey is FRYWSKBDMXHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O12/c14-1-9(18)22-5-13(6-23-10(19)2-15,7-24-11(20)3-16)8-25-12(21)4-17/h1-4H,5-8H2.
What are the key properties of [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate?
[3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate has a molecular weight of 360.23 g/mol, XLogP of -3.06, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxaldehydoyloxy-2,2-bis(oxaldehydoyloxymethyl)propyl] 2-oxoacetate is sourced from PubChem (CID 18533837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).