(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate

C17H26N2O4 — CID 138528763

IUPAC(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(\C#N)C(=O)OCC1COC(C)O1)CCC
InChIInChI=1S/C17H26N2O4/c1-4-8-19(9-5-2)10-6-7-15(11-18)17(20)22-13-16-12-21-14(3)23-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3/b10-6+,15-7+
InChIKeyOYYAHKBMFBTOMN-NNGXMHFZSA-N
MW322.41 g/mol
LogP2.38
Rot. Bonds9

About (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate

(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate (PubChem CID 138528763) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
PubChem CID138528763
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
SMILESCCCN(/C=C/C=C(\C#N)C(=O)OCC1COC(C)O1)CCC
InChIInChI=1S/C17H26N2O4/c1-4-8-19(9-5-2)10-6-7-15(11-18)17(20)22-13-16-12-21-14(3)23-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3/b10-6+,15-7+
InChIKeyOYYAHKBMFBTOMN-NNGXMHFZSA-N
XLogP2.38
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
CID 146177819
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (2Z,4E)-2-amino-5-(dipropylamino)penta-2,4-dienoate
CID 89394860
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
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
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
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(dipropylamino)prop-2-enenitrile
CID 108830802
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate?
The IUPAC name of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate (CID 138528763) is (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate?
The canonical SMILES for (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate is CCCN(/C=C/C=C(\C#N)C(=O)OCC1COC(C)O1)CCC.
What is the InChIKey of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate?
The InChIKey is OYYAHKBMFBTOMN-NNGXMHFZSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-8-19(9-5-2)10-6-7-15(11-18)17(20)22-13-16-12-21-14(3)23-16/h6-7,10,14,16H,4-5,8-9,12-13H2,1-3H3/b10-6+,15-7+.
What are the key properties of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate?
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate has a molecular weight of 322.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate is sourced from PubChem (CID 138528763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).