8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

C17H19NO4 — CID 765996

IUPAC8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCN(C)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1
InChIInChI=1S/C17H19NO4/c1-18(2)13-7-5-12(6-8-13)11-14-15(19)21-17(22-16(14)20)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMCPVFRABSULXAT-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.51
Rot. Bonds2

About 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione

8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 765996) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID765996
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCN(C)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1
InChIInChI=1S/C17H19NO4/c1-18(2)13-7-5-12(6-8-13)11-14-15(19)21-17(22-16(14)20)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMCPVFRABSULXAT-UHFFFAOYSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione (CID 765996) is 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is CN(C)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1.
What is the InChIKey of 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is MCPVFRABSULXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18(2)13-7-5-12(6-8-13)11-14-15(19)21-17(22-16(14)20)9-3-4-10-17/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione?
8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 301.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(dimethylamino)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).