(4-cyano-3-oxobutan-2-yl) prop-2-enoate

C8H9NO3 — CID 18702754

IUPAC(4-cyano-3-oxobutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)CC#N
InChIInChI=1S/C8H9NO3/c1-3-8(11)12-6(2)7(10)4-5-9/h3,6H,1,4H2,2H3
InChIKeyMVTMGQCAEQCVET-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.59
Rot. Bonds4

About (4-cyano-3-oxobutan-2-yl) prop-2-enoate

(4-cyano-3-oxobutan-2-yl) prop-2-enoate (PubChem CID 18702754) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (4-cyano-3-oxobutan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-cyano-3-oxobutan-2-yl) prop-2-enoate
PubChem CID18702754
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(4-cyano-3-oxobutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)C(=O)CC#N
InChIInChI=1S/C8H9NO3/c1-3-8(11)12-6(2)7(10)4-5-9/h3,6H,1,4H2,2H3
InChIKeyMVTMGQCAEQCVET-UHFFFAOYSA-N
XLogP0.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-oxobutan-2-yl) prop-2-enoate?
The IUPAC name of (4-cyano-3-oxobutan-2-yl) prop-2-enoate (CID 18702754) is (4-cyano-3-oxobutan-2-yl) prop-2-enoate.
What is the SMILES notation for (4-cyano-3-oxobutan-2-yl) prop-2-enoate?
The canonical SMILES for (4-cyano-3-oxobutan-2-yl) prop-2-enoate is C=CC(=O)OC(C)C(=O)CC#N.
What is the InChIKey of (4-cyano-3-oxobutan-2-yl) prop-2-enoate?
The InChIKey is MVTMGQCAEQCVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-8(11)12-6(2)7(10)4-5-9/h3,6H,1,4H2,2H3.
What are the key properties of (4-cyano-3-oxobutan-2-yl) prop-2-enoate?
(4-cyano-3-oxobutan-2-yl) prop-2-enoate has a molecular weight of 167.16 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-oxobutan-2-yl) prop-2-enoate is sourced from PubChem (CID 18702754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).