1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one

C16H27NO3 — CID 173218702

IUPAC1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/C1CCC(=O)N1C/C=C\CO
InChIInChI=1S/C16H27NO3/c1-2-3-4-7-15(19)10-8-14-9-11-16(20)17(14)12-5-6-13-18/h5-6,8,10,14-15,18-19H,2-4,7,9,11-13H2,1H3/b6-5-,10-8+/t14?,15-/m1/s1
InChIKeyVKAQKVHUECXHFD-CNZJTYLVSA-N
MW281.40 g/mol
LogP2.02
Rot. Bonds9

About 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one

1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one (PubChem CID 173218702) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
PubChem CID173218702
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
SMILESCCCCC[C@@H](O)/C=C/C1CCC(=O)N1C/C=C\CO
InChIInChI=1S/C16H27NO3/c1-2-3-4-7-15(19)10-8-14-9-11-16(20)17(14)12-5-6-13-18/h5-6,8,10,14-15,18-19H,2-4,7,9,11-13H2,1H3/b6-5-,10-8+/t14?,15-/m1/s1
InChIKeyVKAQKVHUECXHFD-CNZJTYLVSA-N
XLogP2.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.02
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 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one (CID 173218702) is 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one is CCCCC[C@@H](O)/C=C/C1CCC(=O)N1C/C=C\CO.
What is the InChIKey of 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
The InChIKey is VKAQKVHUECXHFD-CNZJTYLVSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-7-15(19)10-8-14-9-11-16(20)17(14)12-5-6-13-18/h5-6,8,10,14-15,18-19H,2-4,7,9,11-13H2,1H3/b6-5-,10-8+/t14?,15-/m1/s1.
What are the key properties of 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one?
1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one has a molecular weight of 281.40 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-hydroxybut-2-enyl]-5-[(E,3R)-3-hydroxyoct-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 173218702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).