1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate

C11H16O6 — CID 10444491

IUPAC1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate
SMILESC=C(C(=O)OC)C(C)OC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O6/c1-5-16-9(12)6-10(13)17-8(3)7(2)11(14)15-4/h8H,2,5-6H2,1,3-4H3
InChIKeyIZUOXZYQHLLXLP-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds6

About 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate

1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate (PubChem CID 10444491) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate
PubChem CID10444491
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate
SMILESC=C(C(=O)OC)C(C)OC(=O)CC(=O)OCC
InChIInChI=1S/C11H16O6/c1-5-16-9(12)6-10(13)17-8(3)7(2)11(14)15-4/h8H,2,5-6H2,1,3-4H3
InChIKeyIZUOXZYQHLLXLP-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate (CID 10444491) is 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate is C=C(C(=O)OC)C(C)OC(=O)CC(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate?
The InChIKey is IZUOXZYQHLLXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5-16-9(12)6-10(13)17-8(3)7(2)11(14)15-4/h8H,2,5-6H2,1,3-4H3.
What are the key properties of 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate?
1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(3-methoxycarbonylbut-3-en-2-yl) propanedioate is sourced from PubChem (CID 10444491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).