1-methoxypropane-1,1-diolate

C4H8O3-2 — CID 86748448

IUPAC1-methoxypropane-1,1-diolate
SMILESCCC([O-])([O-])OC
InChIInChI=1S/C4H8O3/c1-3-4(5,6)7-2/h3H2,1-2H3/q-2
InChIKeyARFXDYXGKDZLSL-UHFFFAOYSA-N
MW104.10 g/mol
LogP-1.58
Rot. Bonds2

About 1-methoxypropane-1,1-diolate

1-methoxypropane-1,1-diolate (PubChem CID 86748448) has the molecular formula C4H8O3-2 and a molecular weight of 104.10 g/mol. Its IUPAC name is 1-methoxypropane-1,1-diolate.

Molecular Properties

Compound Name1-methoxypropane-1,1-diolate
PubChem CID86748448
Molecular FormulaC4H8O3-2
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Name1-methoxypropane-1,1-diolate
SMILESCCC([O-])([O-])OC
InChIInChI=1S/C4H8O3/c1-3-4(5,6)7-2/h3H2,1-2H3/q-2
InChIKeyARFXDYXGKDZLSL-UHFFFAOYSA-N
XLogP-1.58
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(propane-1,1,1-triolate);tris(titanium(4+))
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2-methoxybutan-2-amine
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3-ethyl-3-methoxy-2,4-dimethylpentane
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CID 124639620
bis(2-methoxybutan-2-yl)diazene
CID 54130241
2-(2-methoxybutan-2-yloxy)ethanol
CID 139725326
3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
hexakis(1,1-dimethoxyethanolate);lead(2+);zirconium(4+)
CID 173345744
1,1-dimethoxypropyl(ethyl)silane
CID 159440115

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropane-1,1-diolate?
The IUPAC name of 1-methoxypropane-1,1-diolate (CID 86748448) is 1-methoxypropane-1,1-diolate.
What is the SMILES notation for 1-methoxypropane-1,1-diolate?
The canonical SMILES for 1-methoxypropane-1,1-diolate is CCC([O-])([O-])OC.
What is the InChIKey of 1-methoxypropane-1,1-diolate?
The InChIKey is ARFXDYXGKDZLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3/c1-3-4(5,6)7-2/h3H2,1-2H3/q-2.
What are the key properties of 1-methoxypropane-1,1-diolate?
1-methoxypropane-1,1-diolate has a molecular weight of 104.10 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropane-1,1-diolate is sourced from PubChem (CID 86748448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).