(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid

C13H15NO5 — CID 159804375

IUPAC(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
SMILESC=C1CC(CCCOC(=O)/C=C/C(=O)O)=CC(=O)N1
InChIInChI=1S/C13H15NO5/c1-9-7-10(8-11(15)14-9)3-2-6-19-13(18)5-4-12(16)17/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyXIRIHGPTYMSLQL-SNAWJCMRSA-N
MW265.26 g/mol
LogP0.91
Rot. Bonds6

About (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid

(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid (PubChem CID 159804375) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
PubChem CID159804375
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid
SMILESC=C1CC(CCCOC(=O)/C=C/C(=O)O)=CC(=O)N1
InChIInChI=1S/C13H15NO5/c1-9-7-10(8-11(15)14-9)3-2-6-19-13(18)5-4-12(16)17/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyXIRIHGPTYMSLQL-SNAWJCMRSA-N
XLogP0.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(2-methylidene-6-oxo-3H-pyridin-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 159309852
4-O-tert-butyl 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate
CID 162030805
1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-[3-(2,6-dioxo-3H-pyridin-4-yl)propyl] 4-O-(3-morpholin-4-ylpropyl) (E)-but-2-enedioate;4-O-[3-(2,4-dioxo-1H-pyrimidin-6-yl)propyl] 1-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] (E)-but-2-enedioate;methane;4-O-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 158886616
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
4-O-[3-(5,5-dimethyl-3-oxocyclohexen-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 147635035
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid (CID 159804375) is (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid is C=C1CC(CCCOC(=O)/C=C/C(=O)O)=CC(=O)N1.
What is the InChIKey of (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid?
The InChIKey is XIRIHGPTYMSLQL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9-7-10(8-11(15)14-9)3-2-6-19-13(18)5-4-12(16)17/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid?
(E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-methylidene-6-oxo-3H-pyridin-4-yl)propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 159804375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).