(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate

C15H20N2O5 — CID 146177819

IUPAC(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
SMILESCC1OCC(COC(=O)/C(C#N)=C/C=C/N2CCOCC2)O1
InChIInChI=1S/C15H20N2O5/c1-12-20-10-14(22-12)11-21-15(18)13(9-16)3-2-4-17-5-7-19-8-6-17/h2-4,12,14H,5-8,10-11H2,1H3/b4-2+,13-3+
InChIKeyJSRSIAYOUKHHPK-ZKBHREQGSA-N
MW308.33 g/mol
LogP0.59
Rot. Bonds5

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

(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate (PubChem CID 146177819) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate.

Molecular Properties

Compound Name(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
PubChem CID146177819
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate
SMILESCC1OCC(COC(=O)/C(C#N)=C/C=C/N2CCOCC2)O1
InChIInChI=1S/C15H20N2O5/c1-12-20-10-14(22-12)11-21-15(18)13(9-16)3-2-4-17-5-7-19-8-6-17/h2-4,12,14H,5-8,10-11H2,1H3/b4-2+,13-3+
InChIKeyJSRSIAYOUKHHPK-ZKBHREQGSA-N
XLogP0.59
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(dipropylamino)penta-2,4-dienoate
CID 138528763
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
CID 88566624
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-morpholin-4-ylprop-2-enamide
CID 108844368
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24518696
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate?
The IUPAC name of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate (CID 146177819) is (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate.
What is the SMILES notation for (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate?
The canonical SMILES for (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate is CC1OCC(COC(=O)/C(C#N)=C/C=C/N2CCOCC2)O1.
What is the InChIKey of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate?
The InChIKey is JSRSIAYOUKHHPK-ZKBHREQGSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-12-20-10-14(22-12)11-21-15(18)13(9-16)3-2-4-17-5-7-19-8-6-17/h2-4,12,14H,5-8,10-11H2,1H3/b4-2+,13-3+.
What are the key properties of (2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate?
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-morpholin-4-ylpenta-2,4-dienoate has a molecular weight of 308.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-morpholin-4-ylpenta-2,4-dienoate is sourced from PubChem (CID 146177819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).