1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate

C11H15NO4 — CID 45116947

IUPAC1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate
SMILESC=CCOC(=O)C(C#N)C(C)C(=O)OCC
InChIInChI=1S/C11H15NO4/c1-4-6-16-11(14)9(7-12)8(3)10(13)15-5-2/h4,8-9H,1,5-6H2,2-3H3
InChIKeyCLPSMRPJDLTVQP-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.05
Rot. Bonds6

About 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate

1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate (PubChem CID 45116947) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate
PubChem CID45116947
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate
SMILESC=CCOC(=O)C(C#N)C(C)C(=O)OCC
InChIInChI=1S/C11H15NO4/c1-4-6-16-11(14)9(7-12)8(3)10(13)15-5-2/h4,8-9H,1,5-6H2,2-3H3
InChIKeyCLPSMRPJDLTVQP-UHFFFAOYSA-N
XLogP1.05
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate (CID 45116947) is 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate is C=CCOC(=O)C(C#N)C(C)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate?
The InChIKey is CLPSMRPJDLTVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-6-16-11(14)9(7-12)8(3)10(13)15-5-2/h4,8-9H,1,5-6H2,2-3H3.
What are the key properties of 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate?
1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate has a molecular weight of 225.24 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-prop-2-enyl 3-cyano-2-methylbutanedioate is sourced from PubChem (CID 45116947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).