dimethyl 2-prop-2-enylpropanedioate

C8H12O4 — CID 574826

IUPACdimethyl 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3
InChIKeyVZNFVLWVVHHMBG-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.52
Rot. Bonds4

About dimethyl 2-prop-2-enylpropanedioate

dimethyl 2-prop-2-enylpropanedioate (PubChem CID 574826) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl 2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enylpropanedioate
PubChem CID574826
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl 2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3
InChIKeyVZNFVLWVVHHMBG-UHFFFAOYSA-N
XLogP0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-prop-2-enylpropanedioate (CID 574826) is dimethyl 2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-enylpropanedioate?
The InChIKey is VZNFVLWVVHHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-6(7(9)11-2)8(10)12-3/h4,6H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-enylpropanedioate?
dimethyl 2-prop-2-enylpropanedioate has a molecular weight of 172.18 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enylpropanedioate is sourced from PubChem (CID 574826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).