(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

C11H17NO — CID 134979174

IUPAC(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESC/C=C(C)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H17NO/c1-3-10(2)6-7-11(13)12-8-4-5-9-12/h3,6-7H,4-5,8-9H2,1-2H3/b7-6+,10-3+
InChIKeyOKSCLBQTIDSDHT-RAMOOHJPSA-N
MW179.26 g/mol
LogP2.13
Rot. Bonds2

About (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one

(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (PubChem CID 134979174) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
PubChem CID134979174
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one
SMILESC/C=C(C)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H17NO/c1-3-10(2)6-7-11(13)12-8-4-5-9-12/h3,6-7H,4-5,8-9H2,1-2H3/b7-6+,10-3+
InChIKeyOKSCLBQTIDSDHT-RAMOOHJPSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Sarmentine
CID 6440616
(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
CID 10999431
(2E,4Z-Decadienoyl)pyrrolidine
CID 46935132
(2E,4E)-1-(Pyrrolidin-1-yl)tetradeca-2,4-dien-1-one
CID 10923868
Pyrrolidine, 1-(1-oxo-2,4-octadecadienyl)-, (E,E)-
CID 10914594
(2E,4E)-1-(1-Pyrrolidinyl)-2,4-decadien-1-one
CID 157276
Pyrrolidine, 1-(1-oxo-2,4-eicosadienyl)-, (E,E)-
CID 10872138
N-2,4-Eicosadienoylpyrrolidin
CID 85296773
1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine
CID 50994143
1-Pyrrolidin-1-yldodeca-2,4-dien-1-one
CID 85361471
(2E,4E)-5,9-dimethyl-1-pyrrolidin-1-yldeca-2,4,8-trien-1-one
CID 44561466
(2E,6E,8E)-2,6-dimethyl-10-oxo-10-pyrrolidin-1-yldeca-2,6,8-trienal
CID 44561546

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one (CID 134979174) is (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is C/C=C(C)/C=C/C(=O)N1CCCC1.
What is the InChIKey of (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
The InChIKey is OKSCLBQTIDSDHT-RAMOOHJPSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-10(2)6-7-11(13)12-8-4-5-9-12/h3,6-7H,4-5,8-9H2,1-2H3/b7-6+,10-3+.
What are the key properties of (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one?
(2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one has a molecular weight of 179.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-methyl-1-pyrrolidin-1-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 134979174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).