4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate

C11H16O5 — CID 18974166

IUPAC4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC1CO1)C(=O)OC(C)C
InChIInChI=1S/C11H16O5/c1-7(2)16-11(13)8(3)4-10(12)15-6-9-5-14-9/h7,9H,3-6H2,1-2H3
InChIKeyKTYWCRJVHMLKIP-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds6

About 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate

4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate (PubChem CID 18974166) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
PubChem CID18974166
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC1CO1)C(=O)OC(C)C
InChIInChI=1S/C11H16O5/c1-7(2)16-11(13)8(3)4-10(12)15-6-9-5-14-9/h7,9H,3-6H2,1-2H3
InChIKeyKTYWCRJVHMLKIP-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-yl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate (CID 18974166) is 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate is C=C(CC(=O)OCC1CO1)C(=O)OC(C)C.
What is the InChIKey of 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The InChIKey is KTYWCRJVHMLKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)16-11(13)8(3)4-10(12)15-6-9-5-14-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
4-O-(oxiran-2-ylmethyl) 1-O-propan-2-yl 2-methylidenebutanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 6 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-propan-2-yl 2-methylidenebutanedioate is sourced from PubChem (CID 18974166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).