1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate

C14H21NO4 — CID 135002371

IUPAC1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
SMILESC=CCC(C#N)(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-6-8-14(10-15,9-11(16)18-7-2)12(17)19-13(3,4)5/h6H,1,7-9H2,2-5H3
InChIKeyDAVAAPKBHPUREL-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.37
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate

1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate (PubChem CID 135002371) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
PubChem CID135002371
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
SMILESC=CCC(C#N)(CC(=O)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-6-8-14(10-15,9-11(16)18-7-2)12(17)19-13(3,4)5/h6H,1,7-9H2,2-5H3
InChIKeyDAVAAPKBHPUREL-UHFFFAOYSA-N
XLogP2.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O-prop-2-enyl 2-cyano-2-(2-methylpropyl)butanedioate
CID 87429802
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
CID 102102771
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
diethyl 2-methyl-3-oxo-2-prop-2-enylhexanedioate
CID 24976205
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-propylamino]ethyl-(2-ethoxy-2-oxoethyl)amino]-2-prop-2-enylpropanedioate
CID 176591216
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate (CID 135002371) is 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate is C=CCC(C#N)(CC(=O)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate?
The InChIKey is DAVAAPKBHPUREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-6-8-14(10-15,9-11(16)18-7-2)12(17)19-13(3,4)5/h6H,1,7-9H2,2-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate?
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate has a molecular weight of 267.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate is sourced from PubChem (CID 135002371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).