1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate

C13H20O8 — CID 169315774

IUPAC1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OC
InChIInChI=1S/C13H20O8/c1-5-19-10(15)7-13(12(17)18-4,21-9(3)14)8-11(16)20-6-2/h5-8H2,1-4H3
InChIKeyMFMSJIILMKCSIK-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.37
Rot. Bonds8

About 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate

1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 169315774) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID169315774
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OC
InChIInChI=1S/C13H20O8/c1-5-19-10(15)7-13(12(17)18-4,21-9(3)14)8-11(16)20-6-2/h5-8H2,1-4H3
InChIKeyMFMSJIILMKCSIK-UHFFFAOYSA-N
XLogP0.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.37
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

triethyl 2-ethoxypropane-1,2,3-tricarboxylate
CID 57322317
diethyl 2,2-bis(2-oxopropyl)butanedioate
CID 57049404
2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 88508784
CID 87233794
CID 87233794
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
CID 175187054
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethyl 2,2-diacetyloxy-3,3-dimethylbutanoate
CID 175506846
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate (CID 169315774) is 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OC.
What is the InChIKey of 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is MFMSJIILMKCSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-5-19-10(15)7-13(12(17)18-4,21-9(3)14)8-11(16)20-6-2/h5-8H2,1-4H3.
What are the key properties of 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate?
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 169315774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).