2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

C19H31NO2 — CID 59775560

IUPAC2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCN(C=CC=C1C(=O)CC(C)(C)CC1=O)CCCC
InChIInChI=1S/C19H31NO2/c1-5-7-11-20(12-8-6-2)13-9-10-16-17(21)14-19(3,4)15-18(16)22/h9-10,13H,5-8,11-12,14-15H2,1-4H3
InChIKeyTYWYBRCBCXOXQF-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.29
Rot. Bonds8

About 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 59775560) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID59775560
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCN(C=CC=C1C(=O)CC(C)(C)CC1=O)CCCC
InChIInChI=1S/C19H31NO2/c1-5-7-11-20(12-8-6-2)13-9-10-16-17(21)14-19(3,4)15-18(16)22/h9-10,13H,5-8,11-12,14-15H2,1-4H3
InChIKeyTYWYBRCBCXOXQF-UHFFFAOYSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 59775560) is 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCN(C=CC=C1C(=O)CC(C)(C)CC1=O)CCCC.
What is the InChIKey of 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is TYWYBRCBCXOXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-7-11-20(12-8-6-2)13-9-10-16-17(21)14-19(3,4)15-18(16)22/h9-10,13H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 305.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 59775560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).