3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one

C12H17NO — CID 123915496

IUPAC3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one
SMILESC=CC=C(C=C)C1(CC)CCNC1=O
InChIInChI=1S/C12H17NO/c1-4-7-10(5-2)12(6-3)8-9-13-11(12)14/h4-5,7H,1-2,6,8-9H2,3H3,(H,13,14)
InChIKeyDXPIBXMNDAYTPT-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.20
Rot. Bonds4

About 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one

3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one (PubChem CID 123915496) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one
PubChem CID123915496
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one
SMILESC=CC=C(C=C)C1(CC)CCNC1=O
InChIInChI=1S/C12H17NO/c1-4-7-10(5-2)12(6-3)8-9-13-11(12)14/h4-5,7H,1-2,6,8-9H2,3H3,(H,13,14)
InChIKeyDXPIBXMNDAYTPT-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
CID 166973422
3-Azaspiro[4,4]-non-7-en-2-one
CID 163196966
8-[(4Z)-Hept-4-EN-1-YL]-2,8-diazaspiro[4.5]decan-3-one
CID 50956744
3,3-Di-2-propen-1-yl-2-pyrrolidinone
CID 15890929
3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one
CID 54387723
5-Propan-2-yl-1,3,3a,7a-tetrahydroindol-2-one
CID 58101925
6-Propan-2-yl-1,3,3a,7a-tetrahydroindol-2-one
CID 58101935
4-Methyl-1,3,3a,7a-tetrahydroindol-2-one
CID 59419375
(3R)-3-[(E,2S)-2-methylpent-3-enyl]pyrrolidin-2-one
CID 59879618
3,3-Bis(prop-1-en-2-yl)pyrrolidin-2-one
CID 68605772
N,1-diethyl-5-methylcyclohexa-2,4-diene-1-carboxamide
CID 70141704
2-Azaspiro[4.5]dec-7-en-1-one
CID 85903586

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one?
The IUPAC name of 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one (CID 123915496) is 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one.
What is the SMILES notation for 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one?
The canonical SMILES for 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one is C=CC=C(C=C)C1(CC)CCNC1=O.
What is the InChIKey of 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one?
The InChIKey is DXPIBXMNDAYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-7-10(5-2)12(6-3)8-9-13-11(12)14/h4-5,7H,1-2,6,8-9H2,3H3,(H,13,14).
What are the key properties of 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one?
3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one has a molecular weight of 191.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hexa-1,3,5-trien-3-ylpyrrolidin-2-one is sourced from PubChem (CID 123915496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).