2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate

C9H11NO4 — CID 141195674

IUPAC2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
SMILESC=C(C#N)C(=O)OC(=O)C(O)C(C)C
InChIInChI=1S/C9H11NO4/c1-5(2)7(11)9(13)14-8(12)6(3)4-10/h5,7,11H,3H2,1-2H3
InChIKeyCGODSCJJVPHFCD-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.15
Rot. Bonds3

About 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate

2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate (PubChem CID 141195674) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
PubChem CID141195674
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
SMILESC=C(C#N)C(=O)OC(=O)C(O)C(C)C
InChIInChI=1S/C9H11NO4/c1-5(2)7(11)9(13)14-8(12)6(3)4-10/h5,7,11H,3H2,1-2H3
InChIKeyCGODSCJJVPHFCD-UHFFFAOYSA-N
XLogP0.15
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 170426406
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
[2-(2-cyanoprop-2-enoyloxy)-4-methylpentan-2-yl] 2-cyanoprop-2-enoate
CID 141308506
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
CID 89042085
2-phenylpropyl 2-cyanoprop-2-enoate
CID 139645044
2-trimethylsilylethyl 2-cyanoprop-2-enoate
CID 54203194
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
CID 73414399
CID 58373917
CID 58373917

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate?
The IUPAC name of 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate (CID 141195674) is 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate.
What is the SMILES notation for 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate?
The canonical SMILES for 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate is C=C(C#N)C(=O)OC(=O)C(O)C(C)C.
What is the InChIKey of 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate?
The InChIKey is CGODSCJJVPHFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(2)7(11)9(13)14-8(12)6(3)4-10/h5,7,11H,3H2,1-2H3.
What are the key properties of 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate?
2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate has a molecular weight of 197.19 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 141195674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).