1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione

C12H19NO3 — CID 63266551

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h14H,5-7H2,1-4H3
InChIKeyQXAZEPWHSFVRQO-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds4

About 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione

1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 63266551) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID63266551
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h14H,5-7H2,1-4H3
InChIKeyQXAZEPWHSFVRQO-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione (CID 63266551) is 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione is CCC(CC)(CO)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is QXAZEPWHSFVRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-12(6-2,7-14)13-10(15)8(3)9(4)11(13)16/h14H,5-7H2,1-4H3.
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione?
1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 63266551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).