4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate

C11H14O5 — CID 87967007

IUPAC4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate
SMILESC=CCOC(=O)C(=C)CC(=O)OCC1CO1
InChIInChI=1S/C11H14O5/c1-3-4-14-11(13)8(2)5-10(12)16-7-9-6-15-9/h3,9H,1-2,4-7H2
InChIKeyUFLCQJQBRHAVMC-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.60
Rot. Bonds7

About 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate

4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate (PubChem CID 87967007) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate
PubChem CID87967007
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate
SMILESC=CCOC(=O)C(=C)CC(=O)OCC1CO1
InChIInChI=1S/C11H14O5/c1-3-4-14-11(13)8(2)5-10(12)16-7-9-6-15-9/h3,9H,1-2,4-7H2
InChIKeyUFLCQJQBRHAVMC-UHFFFAOYSA-N
XLogP0.60
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate (CID 87967007) is 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate is C=CCOC(=O)C(=C)CC(=O)OCC1CO1.
What is the InChIKey of 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate?
The InChIKey is UFLCQJQBRHAVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-4-14-11(13)8(2)5-10(12)16-7-9-6-15-9/h3,9H,1-2,4-7H2.
What are the key properties of 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate?
4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(oxiran-2-ylmethyl) 1-O-prop-2-enyl 2-methylidenebutanedioate is sourced from PubChem (CID 87967007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).