2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C17H23NO4 — CID 58426315

IUPAC2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC(C)=O
InChIInChI=1S/C17H23NO4/c1-12(19)10-18(11-13(2)20)7-5-6-14-15(21)8-17(3,4)9-16(14)22/h5-7H,8-11H2,1-4H3/b7-5+
InChIKeyRASASNPZEKDVJX-FNORWQNLSA-N
MW305.37 g/mol
LogP1.86
Rot. Bonds6

About 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 58426315) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID58426315
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC(C)=O
InChIInChI=1S/C17H23NO4/c1-12(19)10-18(11-13(2)20)7-5-6-14-15(21)8-17(3,4)9-16(14)22/h5-7H,8-11H2,1-4H3/b7-5+
InChIKeyRASASNPZEKDVJX-FNORWQNLSA-N
XLogP1.86
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 58426315) is 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is CC(=O)CN(/C=C/C=C1C(=O)CC(C)(C)CC1=O)CC(C)=O.
What is the InChIKey of 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is RASASNPZEKDVJX-FNORWQNLSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12(19)10-18(11-13(2)20)7-5-6-14-15(21)8-17(3,4)9-16(14)22/h5-7H,8-11H2,1-4H3/b7-5+.
What are the key properties of 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 305.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[bis(2-oxopropyl)amino]prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 58426315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).