but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol

C15H19NO6 — CID 67471231

IUPACbut-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol
SMILESCC1NCCOC1(O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H15NO2.C4H4O4/c1-9-11(13,14-8-7-12-9)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-6,9,12-13H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOVFKXQBVCJLZHO-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.55
Rot. Bonds3

About but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol

but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol (PubChem CID 67471231) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol.

Molecular Properties

Compound Namebut-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol
PubChem CID67471231
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namebut-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol
SMILESCC1NCCOC1(O)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H15NO2.C4H4O4/c1-9-11(13,14-8-7-12-9)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-6,9,12-13H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOVFKXQBVCJLZHO-UHFFFAOYSA-N
XLogP0.55
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol?
The IUPAC name of but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol (CID 67471231) is but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol.
What is the SMILES notation for but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol?
The canonical SMILES for but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol is CC1NCCOC1(O)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol?
The InChIKey is OVFKXQBVCJLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C4H4O4/c1-9-11(13,14-8-7-12-9)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-6,9,12-13H,7-8H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol?
but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol has a molecular weight of 309.32 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-methyl-2-phenylmorpholin-2-ol is sourced from PubChem (CID 67471231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).