(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium

C17H23NO5 — CID 6434161

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium
SMILESCc1cccc2c1OC(C[NH2+]C(C)C)C2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H19NO.C4H4O4/c1-9(2)14-8-12-7-11-6-4-5-10(3)13(11)15-12;5-3(6)1-2-4(7)8/h4-6,9,12,14H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXPVIPDCEJRKTJS-BTJKTKAUSA-N
MW321.37 g/mol
LogP-0.35
Rot. Bonds5

About (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium

(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium (PubChem CID 6434161) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium
PubChem CID6434161
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium
SMILESCc1cccc2c1OC(C[NH2+]C(C)C)C2.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C13H19NO.C4H4O4/c1-9(2)14-8-12-7-11-6-4-5-10(3)13(11)15-12;5-3(6)1-2-4(7)8/h4-6,9,12,14H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXPVIPDCEJRKTJS-BTJKTKAUSA-N
XLogP-0.35
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
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 (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium (CID 6434161) is (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium is Cc1cccc2c1OC(C[NH2+]C(C)C)C2.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium?
The InChIKey is XPVIPDCEJRKTJS-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H19NO.C4H4O4/c1-9(2)14-8-12-7-11-6-4-5-10(3)13(11)15-12;5-3(6)1-2-4(7)8/h4-6,9,12,14H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium has a molecular weight of 321.37 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;(7-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylazanium is sourced from PubChem (CID 6434161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).