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

C19H31NO4 — CID 91500592

IUPAC7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CC=CCCCC(=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)/t16-,17-/m0/s1
InChIKeyGJLNAXSSRMHUNO-IRXDYDNUSA-N
MW337.46 g/mol
LogP3.29
Rot. Bonds12

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

7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (PubChem CID 91500592) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
PubChem CID91500592
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CC=CCCCC(=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)/t16-,17-/m0/s1
InChIKeyGJLNAXSSRMHUNO-IRXDYDNUSA-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 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (CID 91500592) is 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is CCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The InChIKey is GJLNAXSSRMHUNO-IRXDYDNUSA-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)/t16-,17-/m0/s1.
What are the key properties of 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
7-[(2R)-2-[(3S)-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 7-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 91500592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).