(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid

C19H31NO4 — CID 90893571

IUPAC(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H31NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h5,8,11,13,16-17,21H,2-4,6-7,9-10,12,14-15H2,1H3,(H,23,24)/b8-5-,13-11?
InChIKeyGJLNAXSSRMHUNO-DBIHJRTBSA-N
MW337.46 g/mol
LogP3.29
Rot. Bonds12

About (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid

(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid (PubChem CID 90893571) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
PubChem CID90893571
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)C=CC1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H31NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h5,8,11,13,16-17,21H,2-4,6-7,9-10,12,14-15H2,1H3,(H,23,24)/b8-5-,13-11?
InChIKeyGJLNAXSSRMHUNO-DBIHJRTBSA-N
XLogP3.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid (CID 90893571) is (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid is CCCCCC(O)C=CC1CCC(=O)N1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The InChIKey is GJLNAXSSRMHUNO-DBIHJRTBSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h5,8,11,13,16-17,21H,2-4,6-7,9-10,12,14-15H2,1H3,(H,23,24)/b8-5-,13-11?.
What are the key properties of (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
(Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid has a molecular weight of 337.46 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[2-(3-hydroxyoct-1-enyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 90893571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).