2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid

C9H14O5 — CID 57179114

IUPAC2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid
SMILESC=CCC(CCOC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-4-9(7(10)11,8(12)13)5-6-14-2/h3H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyAKVDUJQGBSEOHY-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.75
Rot. Bonds7

About 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid

2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid (PubChem CID 57179114) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid
PubChem CID57179114
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid
SMILESC=CCC(CCOC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H14O5/c1-3-4-9(7(10)11,8(12)13)5-6-14-2/h3H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyAKVDUJQGBSEOHY-UHFFFAOYSA-N
XLogP0.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid (CID 57179114) is 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid is C=CCC(CCOC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid?
The InChIKey is AKVDUJQGBSEOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-4-9(7(10)11,8(12)13)5-6-14-2/h3H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid?
2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 57179114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).