3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid

C11H15NO4 — CID 54448497

IUPAC3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)(C)CCC#N
InChIInChI=1S/C11H15NO4/c1-8(7-9(13)14)10(15)16-11(2,3)5-4-6-12/h1,4-5,7H2,2-3H3,(H,13,14)
InChIKeyWTGUVQXKWBEKIO-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.64
Rot. Bonds6

About 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid

3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid (PubChem CID 54448497) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid
PubChem CID54448497
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(C)(C)CCC#N
InChIInChI=1S/C11H15NO4/c1-8(7-9(13)14)10(15)16-11(2,3)5-4-6-12/h1,4-5,7H2,2-3H3,(H,13,14)
InChIKeyWTGUVQXKWBEKIO-UHFFFAOYSA-N
XLogP1.64
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
3-methoxycarbonylbut-3-enoic acid
CID 4613903
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
4-methoxy-4-methylpentanenitrile
CID 89129728
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
2-methylbutan-2-yl 2-cyanoprop-2-enoate
CID 88732946
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
CID 173048925

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid?
The IUPAC name of 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid (CID 54448497) is 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC(C)(C)CCC#N.
What is the InChIKey of 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid?
The InChIKey is WTGUVQXKWBEKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-8(7-9(13)14)10(15)16-11(2,3)5-4-6-12/h1,4-5,7H2,2-3H3,(H,13,14).
What are the key properties of 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid?
3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid is sourced from PubChem (CID 54448497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).