2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione

C13H19NO5 — CID 88825785

IUPAC2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione
SMILESC=CCONCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H19NO5/c1-4-9-17-14-8-6-5-7-10-11(15)18-13(2,3)19-12(10)16/h4,7,14H,1,5-6,8-9H2,2-3H3
InChIKeyJGXDHGONPCMTOD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.24
Rot. Bonds7

About 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione (PubChem CID 88825785) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione
PubChem CID88825785
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione
SMILESC=CCONCCCC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H19NO5/c1-4-9-17-14-8-6-5-7-10-11(15)18-13(2,3)19-12(10)16/h4,7,14H,1,5-6,8-9H2,2-3H3
InChIKeyJGXDHGONPCMTOD-UHFFFAOYSA-N
XLogP1.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione (CID 88825785) is 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione is C=CCONCCCC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione?
The InChIKey is JGXDHGONPCMTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-9-17-14-8-6-5-7-10-11(15)18-13(2,3)19-12(10)16/h4,7,14H,1,5-6,8-9H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione has a molecular weight of 269.30 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 88825785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).