4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate

C14H21NO4 — CID 87429802

IUPAC4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate
SMILESC=CCOC(=O)C(C#N)(CC(=O)OCC)CC(C)C
InChIInChI=1S/C14H21NO4/c1-5-7-19-13(17)14(10-15,8-11(3)4)9-12(16)18-6-2/h5,11H,1,6-9H2,2-4H3
InChIKeyFBJYUBLFLCWWDY-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.22
Rot. Bonds8

About 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate

4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate (PubChem CID 87429802) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate
PubChem CID87429802
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate
SMILESC=CCOC(=O)C(C#N)(CC(=O)OCC)CC(C)C
InChIInChI=1S/C14H21NO4/c1-5-7-19-13(17)14(10-15,8-11(3)4)9-12(16)18-6-2/h5,11H,1,6-9H2,2-4H3
InChIKeyFBJYUBLFLCWWDY-UHFFFAOYSA-N
XLogP2.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.22
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 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate (CID 87429802) is 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate is C=CCOC(=O)C(C#N)(CC(=O)OCC)CC(C)C.
What is the InChIKey of 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate?
The InChIKey is FBJYUBLFLCWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-7-19-13(17)14(10-15,8-11(3)4)9-12(16)18-6-2/h5,11H,1,6-9H2,2-4H3.
What are the key properties of 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate?
4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate has a molecular weight of 267.32 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate is sourced from PubChem (CID 87429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).