dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate

C11H16O5 — CID 14950039

IUPACdimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1CO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-4-5-11(9(12)14-2,10(13)15-3)6-8-7-16-8/h4,8H,1,5-7H2,2-3H3
InChIKeyDHKIOQWKYGUOBY-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.68
Rot. Bonds6

About dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate

dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate (PubChem CID 14950039) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
PubChem CID14950039
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1CO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-4-5-11(9(12)14-2,10(13)15-3)6-8-7-16-8/h4,8H,1,5-7H2,2-3H3
InChIKeyDHKIOQWKYGUOBY-UHFFFAOYSA-N
XLogP0.68
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate (CID 14950039) is dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate is C=CCC(CC1CO1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
The InChIKey is DHKIOQWKYGUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-5-11(9(12)14-2,10(13)15-3)6-8-7-16-8/h4,8H,1,5-7H2,2-3H3.
What are the key properties of dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 14950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).