2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

C19H29NO2 — CID 130327944

IUPAC2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(C)C1
InChIInChI=1S/C19H29NO2/c1-5-6-7-14-10-15(20(4)13-14)8-9-16-17(21)11-19(2,3)12-18(16)22/h8-9,14H,5-7,10-13H2,1-4H3/b15-8+
InChIKeyKLPAOEGPDPFTOR-OVCLIPMQSA-N
MW303.45 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 130327944) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID130327944
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(C)C1
InChIInChI=1S/C19H29NO2/c1-5-6-7-14-10-15(20(4)13-14)8-9-16-17(21)11-19(2,3)12-18(16)22/h8-9,14H,5-7,10-13H2,1-4H3/b15-8+
InChIKeyKLPAOEGPDPFTOR-OVCLIPMQSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.90
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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Related Compounds

5,5-Dimethyl-2-(pyrrolidinylethylidene)cyclohexane-1,3-dione
CID 788250
2-(1-Ethyl-2,6-dimethyl-4-pyridinylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 139204133
3-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)pentane-2,4-dione
CID 21516738
2-[3-[Bis(prop-2-enyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 58175105
2-[3-(Dibutylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 59775560
2-[(2Z)-2-(3-hexyl-1,3-thiazolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 130327934
5,5-dimethyl-2-[(2E)-2-(1,5,5-trimethylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327935
(5Z)-2-methyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]decane-4,6-dione
CID 130327941
5,5-dimethyl-2-[(2E)-2-(5-methyl-1,4-dipropylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327954
5,5-dimethyl-2-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327958
5,5-dimethyl-2-[(2E)-2-(1-propylpyrrolidin-2-ylidene)ethylidene]cyclohexane-1,3-dione
CID 130327960
2-[(E)-3-(dihexylamino)prop-2-enylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 130327984

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 130327944) is 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is CCCCC1C/C(=C\C=C2C(=O)CC(C)(C)CC2=O)N(C)C1.
What is the InChIKey of 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KLPAOEGPDPFTOR-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-6-7-14-10-15(20(4)13-14)8-9-16-17(21)11-19(2,3)12-18(16)22/h8-9,14H,5-7,10-13H2,1-4H3/b15-8+.
What are the key properties of 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 303.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(4-butyl-1-methylpyrrolidin-2-ylidene)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 130327944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).