3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione

C12H19NO3 — CID 174864826

IUPAC3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione
SMILESCCCC=CC1(CCCO)CC(=O)NC1=O
InChIInChI=1S/C12H19NO3/c1-2-3-4-6-12(7-5-8-14)9-10(15)13-11(12)16/h4,6,14H,2-3,5,7-9H2,1H3,(H,13,15,16)
InChIKeySRCMFRPZZBZLON-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.15
Rot. Bonds6

About 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione

3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione (PubChem CID 174864826) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione
PubChem CID174864826
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione
SMILESCCCC=CC1(CCCO)CC(=O)NC1=O
InChIInChI=1S/C12H19NO3/c1-2-3-4-6-12(7-5-8-14)9-10(15)13-11(12)16/h4,6,14H,2-3,5,7-9H2,1H3,(H,13,15,16)
InChIKeySRCMFRPZZBZLON-UHFFFAOYSA-N
XLogP1.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione (CID 174864826) is 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione is CCCC=CC1(CCCO)CC(=O)NC1=O.
What is the InChIKey of 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione?
The InChIKey is SRCMFRPZZBZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-6-12(7-5-8-14)9-10(15)13-11(12)16/h4,6,14H,2-3,5,7-9H2,1H3,(H,13,15,16).
What are the key properties of 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione?
3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-3-pent-1-enylpyrrolidine-2,5-dione is sourced from PubChem (CID 174864826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).