3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane

C15H38O8-2 — CID 159455163

IUPAC3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane
SMILESC.C.C.C.C.C.C.C.O=C([O-])CC(=O)OCOC(=O)CC(=O)[O-]
InChIInChI=1S/C7H8O8.8CH4/c8-4(9)1-6(12)14-3-15-7(13)2-5(10)11;;;;;;;;/h1-3H2,(H,8,9)(H,10,11);8*1H4/p-2
InChIKeyLTWJSJNSFBJMHL-UHFFFAOYSA-L
MW346.46 g/mol
LogP1.40
Rot. Bonds6

About 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane

3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane (PubChem CID 159455163) has the molecular formula C15H38O8-2 and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane.

Molecular Properties

Compound Name3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane
PubChem CID159455163
Molecular FormulaC15H38O8-2
Molecular Weight346.46 g/mol
Exact Mass346.26
IUPAC Name3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane
SMILESC.C.C.C.C.C.C.C.O=C([O-])CC(=O)OCOC(=O)CC(=O)[O-]
InChIInChI=1S/C7H8O8.8CH4/c8-4(9)1-6(12)14-3-15-7(13)2-5(10)11;;;;;;;;/h1-3H2,(H,8,9)(H,10,11);8*1H4/p-2
InChIKeyLTWJSJNSFBJMHL-UHFFFAOYSA-L
XLogP1.40
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-propoxypropanoate
CID 71358122
butane;3-oxo-3-propoxypropanoate
CID 22486022
lithium 3-oxo-3-propoxypropanoate
CID 87491607
cesium 3-oxo-3-pentoxypropanoate
CID 87493423
bis(neodymium(3+));tris(propanedioate)
CID 159312291
bis(praseodymium(3+));tris(propanedioate)
CID 159601608
hydron;propanedioate
CID 23511544
iron(2+);propanedioate
CID 14944028
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane
CID 161332645
bis(acetyloxymethyl) propanedioate
CID 59124845
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
azanium;iron(3+);bis(propanedioate)
CID 160868163

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane?
The IUPAC name of 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane (CID 159455163) is 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane.
What is the SMILES notation for 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane?
The canonical SMILES for 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane is C.C.C.C.C.C.C.C.O=C([O-])CC(=O)OCOC(=O)CC(=O)[O-].
What is the InChIKey of 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane?
The InChIKey is LTWJSJNSFBJMHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8O8.8CH4/c8-4(9)1-6(12)14-3-15-7(13)2-5(10)11;;;;;;;;/h1-3H2,(H,8,9)(H,10,11);8*1H4/p-2.
What are the key properties of 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane?
3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane has a molecular weight of 346.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxylatoacetyl)oxymethoxy]-3-oxopropanoate;methane is sourced from PubChem (CID 159455163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).