2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

C18H31NO4 — CID 142205938

IUPAC2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-7-10-16-11-12-17(20)19(16)13-8-9-14-23-15-18(21)22/h7,10,16H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
InChIKeyHUMKKTOCNYYJSL-JXMROGBWSA-N
MW325.45 g/mol
LogP3.39
Rot. Bonds13

About 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid

2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (PubChem CID 142205938) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
PubChem CID142205938
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
SMILESCCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)O
InChIInChI=1S/C18H31NO4/c1-2-3-4-5-6-7-10-16-11-12-17(20)19(16)13-8-9-14-23-15-18(21)22/h7,10,16H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
InChIKeyHUMKKTOCNYYJSL-JXMROGBWSA-N
XLogP3.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid 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

2-(4-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)butoxy)acetic acid
CID 10268898
2-[(Z)-4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 9923984
2-[4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 9967837
{(Z)-4-[(R)-2-((E)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid
CID 12132858
methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
CID 20755518
{4-[(R)-2-((E)-(S)-3-hydroxy-oct-1-enyl)-5-oxo-pyrrolidin-1-yl]-butoxy}-acetic acid methyl ester
CID 59984991
{4-[(R)-2-Oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-butoxy}-acetic acid methyl ester
CID 59984993
methyl 2-[4-[(5R)-2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354936
Methyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354940
2-[4-[2-(3-Hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355177
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 69355178
2-[4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 69355707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid (CID 142205938) is 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is CCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
The InChIKey is HUMKKTOCNYYJSL-JXMROGBWSA-N. The full InChI is InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-10-16-11-12-17(20)19(16)13-8-9-14-23-15-18(21)22/h7,10,16H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+.
What are the key properties of 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid?
2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid is sourced from PubChem (CID 142205938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).