2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid

C9H14O6 — CID 161160225

IUPAC2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid
SMILESCC=CC(CC(=O)O)(OCOC)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-4-9(8(12)13,5-7(10)11)15-6-14-2/h3-4H,5-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyUPVAXQHFTVYAMJ-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.48
Rot. Bonds7

About 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid

2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid (PubChem CID 161160225) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid.

Molecular Properties

Compound Name2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid
PubChem CID161160225
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid
SMILESCC=CC(CC(=O)O)(OCOC)C(=O)O
InChIInChI=1S/C9H14O6/c1-3-4-9(8(12)13,5-7(10)11)15-6-14-2/h3-4H,5-6H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyUPVAXQHFTVYAMJ-UHFFFAOYSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid?
The IUPAC name of 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid (CID 161160225) is 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid.
What is the SMILES notation for 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid?
The canonical SMILES for 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid is CC=CC(CC(=O)O)(OCOC)C(=O)O.
What is the InChIKey of 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid?
The InChIKey is UPVAXQHFTVYAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-3-4-9(8(12)13,5-7(10)11)15-6-14-2/h3-4H,5-6H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid?
2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid has a molecular weight of 218.20 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethoxy)-2-prop-1-enylbutanedioic acid is sourced from PubChem (CID 161160225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).