3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate

C7H8O4 — CID 123707341

IUPAC3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OC1=CC1
InChIInChI=1S/C7H8O4/c1-10-6(8)4-7(9)11-5-2-3-5/h2H,3-4H2,1H3
InChIKeyBHMKVCSGBGXKOS-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.38
Rot. Bonds3

About 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate

3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate (PubChem CID 123707341) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate
PubChem CID123707341
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OC1=CC1
InChIInChI=1S/C7H8O4/c1-10-6(8)4-7(9)11-5-2-3-5/h2H,3-4H2,1H3
InChIKeyBHMKVCSGBGXKOS-UHFFFAOYSA-N
XLogP0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate (CID 123707341) is 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate is COC(=O)CC(=O)OC1=CC1.
What is the InChIKey of 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate?
The InChIKey is BHMKVCSGBGXKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-6(8)4-7(9)11-5-2-3-5/h2H,3-4H2,1H3.
What are the key properties of 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate?
3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate has a molecular weight of 156.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate is sourced from PubChem (CID 123707341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).