buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene

C21H37NO2 — CID 142840946

IUPACbuta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene
SMILESC=CC.C=CC=C.CCCCCC(O)/C=C/C1CCC(=O)N1CC
InChIInChI=1S/C14H25NO2.C4H6.C3H6/c1-3-5-6-7-13(16)10-8-12-9-11-14(17)15(12)4-2;1-3-4-2;1-3-2/h8,10,12-13,16H,3-7,9,11H2,1-2H3;3-4H,1-2H2;3H,1H2,2H3/b10-8+;;
InChIKeyDGDKUFDZJUIIHG-PIHABLKOSA-N
MW335.53 g/mol
LogP5.05
Rot. Bonds8

About buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene

buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene (PubChem CID 142840946) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene
PubChem CID142840946
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Namebuta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene
SMILESC=CC.C=CC=C.CCCCCC(O)/C=C/C1CCC(=O)N1CC
InChIInChI=1S/C14H25NO2.C4H6.C3H6/c1-3-5-6-7-13(16)10-8-12-9-11-14(17)15(12)4-2;1-3-4-2;1-3-2/h8,10,12-13,16H,3-7,9,11H2,1-2H3;3-4H,1-2H2;3H,1H2,2H3/b10-8+;;
InChIKeyDGDKUFDZJUIIHG-PIHABLKOSA-N
XLogP5.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-aza-11-deoxyprostaglandin E1
CID 44289922
(E)-7-[(1R,2S,3R)-3-Hydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-hept-5-enoic acid
CID 44290266
7-[(R)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 13230981
7-[(S)-2-((E)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44269542
7-[(R)-2-((E)-(R)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44289980
11-Deoxy-8-azaprostaglandin E(1)
CID 6453527
7-[(S)-2-((E)-(S)-3-Hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid
CID 44290245
(11Z,13E,15S)-N,N-diethyl-15-hydroxyicosa-11,13-dienamide
CID 57403642
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950086
methyl 7-[(5R)-3,3-difluoro-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950087
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 72950088
methyl 7-[3,3-difluoro-5-[(E)-3-hydroxyoct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025848

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene?
The IUPAC name of buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene (CID 142840946) is buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene?
The canonical SMILES for buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene is C=CC.C=CC=C.CCCCCC(O)/C=C/C1CCC(=O)N1CC.
What is the InChIKey of buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene?
The InChIKey is DGDKUFDZJUIIHG-PIHABLKOSA-N. The full InChI is InChI=1S/C14H25NO2.C4H6.C3H6/c1-3-5-6-7-13(16)10-8-12-9-11-14(17)15(12)4-2;1-3-4-2;1-3-2/h8,10,12-13,16H,3-7,9,11H2,1-2H3;3-4H,1-2H2;3H,1H2,2H3/b10-8+;;.
What are the key properties of buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene?
buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene has a molecular weight of 335.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene is sourced from PubChem (CID 142840946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).