(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one

C13H19NO — CID 145305760

IUPAC(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one
SMILESC=C1CN(C)C(=O)/C1=C/C(=C\C)C(C)C
InChIInChI=1S/C13H19NO/c1-6-11(9(2)3)7-12-10(4)8-14(5)13(12)15/h6-7,9H,4,8H2,1-3,5H3/b11-6+,12-7+
InChIKeyBBCBIFQOCVMUAZ-GNXRPPCSSA-N
MW205.30 g/mol
LogP2.54
Rot. Bonds2

About (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one

(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one (PubChem CID 145305760) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one
PubChem CID145305760
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one
SMILESC=C1CN(C)C(=O)/C1=C/C(=C\C)C(C)C
InChIInChI=1S/C13H19NO/c1-6-11(9(2)3)7-12-10(4)8-14(5)13(12)15/h6-7,9H,4,8H2,1-3,5H3/b11-6+,12-7+
InChIKeyBBCBIFQOCVMUAZ-GNXRPPCSSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-methyl-4-methylidene-3-(4-methylpent-1-en-3-ylidene)pyrrolidin-2-one
CID 172605623
ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one
CID 171627448
(3E)-3-[(Z)-but-2-enylidene]-4-methylidene-1-propan-2-ylpyrrolidin-2-one
CID 146527350
2-propan-2-ylbut-2-enal
CID 54145685
1-methyl-4,5-dimethylidene-1,3-diazinan-2-one
CID 144546085
(4E)-1,2-dimethyl-5-methylidene-4-propylidenepiperidin-3-one
CID 142881457
5-methylidene-1,3-di(propan-2-yl)-1,3-diazinane-2,4-dione
CID 10608523
3-ethenyl-1,4-dimethyl-2H-pyrrol-5-one
CID 91071913
ethane;1-[(3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]pyrrolidin-2-one
CID 143332418
1-(3-methylbutyl)-3-methylidenepyrrolidin-2-one
CID 53387967
ethane;(2E)-2-[(Z)-2-propan-2-ylbut-2-enylidene]oxolane
CID 169193248
2-[(3E,4E)-4-ethylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-N-methyl-5-oxopentanamide
CID 170049159

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one (CID 145305760) is (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one is C=C1CN(C)C(=O)/C1=C/C(=C\C)C(C)C.
What is the InChIKey of (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one?
The InChIKey is BBCBIFQOCVMUAZ-GNXRPPCSSA-N. The full InChI is InChI=1S/C13H19NO/c1-6-11(9(2)3)7-12-10(4)8-14(5)13(12)15/h6-7,9H,4,8H2,1-3,5H3/b11-6+,12-7+.
What are the key properties of (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one?
(3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-4-methylidene-3-[(Z)-2-propan-2-ylbut-2-enylidene]pyrrolidin-2-one is sourced from PubChem (CID 145305760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).