3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate

C11H16N2O3 — CID 123780882

IUPAC3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCN(C)C=CC=C(C#N)C(=O)OCCCO
InChIInChI=1S/C11H16N2O3/c1-13(2)6-3-5-10(9-12)11(15)16-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyMYFDMRBROFSNMI-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.44
Rot. Bonds6

About 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate

3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate (PubChem CID 123780882) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
PubChem CID123780882
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
SMILESCN(C)C=CC=C(C#N)C(=O)OCCCO
InChIInChI=1S/C11H16N2O3/c1-13(2)6-3-5-10(9-12)11(15)16-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyMYFDMRBROFSNMI-UHFFFAOYSA-N
XLogP0.44
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
bis(4-hydroxybutyl) 2-[(E)-3-(dimethylamino)prop-2-enylidene]propanedioate
CID 88900920
3-[(2E,4E)-2-amino-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoyl]oxypropyl (2E,4E)-2-cyano-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 88900938
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
CID 123475271
3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
CID 123976901
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The IUPAC name of 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate (CID 123780882) is 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate.
What is the SMILES notation for 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The canonical SMILES for 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate is CN(C)C=CC=C(C#N)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate?
The InChIKey is MYFDMRBROFSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13(2)6-3-5-10(9-12)11(15)16-8-4-7-14/h3,5-6,14H,4,7-8H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate?
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate has a molecular weight of 224.26 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate is sourced from PubChem (CID 123780882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).