methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate

C19H33NO4 — CID 142205934

IUPACmethyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H33NO4/c1-3-4-5-6-7-8-11-17-12-13-18(21)20(17)14-9-10-15-24-16-19(22)23-2/h8,11,17H,3-7,9-10,12-16H2,1-2H3/b11-8+
InChIKeyRGLDRXHRAHONPR-DHZHZOJOSA-N
MW339.48 g/mol
LogP3.47
Rot. Bonds13

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

methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (PubChem CID 142205934) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
PubChem CID142205934
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Namemethyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)OC
InChIInChI=1S/C19H33NO4/c1-3-4-5-6-7-8-11-17-12-13-18(21)20(17)14-9-10-15-24-16-19(22)23-2/h8,11,17H,3-7,9-10,12-16H2,1-2H3/b11-8+
InChIKeyRGLDRXHRAHONPR-DHZHZOJOSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-((R)-2-((S,E)-3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl)butoxy)acetic acid
CID 10268898
2-[4-[2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 9967837
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-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 69355707
2-[4-[(2R)-2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 69355713
2-[4-[2-(3-Hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 69355714
2-[4-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 69356342
methyl 2-[4-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
CID 69358332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (CID 142205934) is methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is CCCCCC/C=C/C1CCC(=O)N1CCCCOCC(=O)OC.
What is the InChIKey of methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The InChIKey is RGLDRXHRAHONPR-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H33NO4/c1-3-4-5-6-7-8-11-17-12-13-18(21)20(17)14-9-10-15-24-16-19(22)23-2/h8,11,17H,3-7,9-10,12-16H2,1-2H3/b11-8+.
What are the key properties of methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate has a molecular weight of 339.48 g/mol, XLogP of 3.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is sourced from PubChem (CID 142205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).