(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one

C11H19NO — CID 127126191

IUPAC(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-11(2,3)7-6-10(13)12-8-4-5-9-12/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyLXZYYECALSBVRD-VOTSOKGWSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds1

About (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one

(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one (PubChem CID 127126191) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one
PubChem CID127126191
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)N1CCCC1
InChIInChI=1S/C11H19NO/c1-11(2,3)7-6-10(13)12-8-4-5-9-12/h6-7H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyLXZYYECALSBVRD-VOTSOKGWSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
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

Sarmentine
CID 6440616
(2E,4Z-Decadienoyl)pyrrolidine
CID 46935132
1-Pyrrolidin-1-yldeca-2,4-dien-1-one
CID 157276
1-((E)-2-Decenoyl)pyrrolidine
CID 46935131
(2E,4E)-5,9-dimethyl-1-pyrrolidin-1-yldeca-2,4,8-trien-1-one
CID 44561466
5,5-dimethyl-1-(3-methylbutyl)-2,5-dihydro-1H-pyrrol-2-one
CID 165795481
(E)-1-pyrrolidin-1-ylpent-2-ene-1,4-dione
CID 23661148
N-ethyl-2-fluoro-N-[(Z)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpent-3-enyl]prop-2-enamide
CID 156058257
(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one
CID 176747008
5,5-Dimethyl-1-propylpyrrol-2-one
CID 12008662
(E)-1-pyrrolidin-1-yloct-2-en-1-one
CID 14028204
1-Butyl-5,5-dimethylpyrrol-2-one
CID 101154855

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The IUPAC name of (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one (CID 127126191) is (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The canonical SMILES for (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one is CC(C)(C)/C=C/C(=O)N1CCCC1.
What is the InChIKey of (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one?
The InChIKey is LXZYYECALSBVRD-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)7-6-10(13)12-8-4-5-9-12/h6-7H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one?
(E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-pyrrolidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 127126191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).