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

C11H17NO4 — CID 19904550

IUPAC1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CO)(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO4/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(12)16/h13-14H,4-6H2,1-3H3
InChIKeyFKAIKFKMNDTRPE-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.17
Rot. Bonds4

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

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 19904550) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID19904550
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione
SMILESCCC(CO)(CO)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO4/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(12)16/h13-14H,4-6H2,1-3H3
InChIKeyFKAIKFKMNDTRPE-UHFFFAOYSA-N
XLogP-0.17
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(Hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione
CID 62520718
1-[3-(Hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 63266551
1-(1-Hydroxy-2-methylpropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 63266933
1-(1-Hydroxy-2-methylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 64556040
1-(1-Hydroxy-2-methylbutan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 64556042
1-(1,3-Dihydroxy-2-methylpropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 81965050
1-(1,3-Dihydroxy-2-methylpropan-2-yl)-3-methylpyrrole-2,5-dione
CID 81965294
1-(1-Hydroxy-3-methylpentan-3-yl)-3,4-dimethylpyrrole-2,5-dione
CID 106172415
1-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione
CID 107849759
1-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-dimethylpyrrole-2,5-dione
CID 107849784
1-[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylpyrrole-2,5-dione
CID 107866903
1-[1-Hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione
CID 107866958

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione (CID 19904550) is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione is CCC(CO)(CO)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is FKAIKFKMNDTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-11(5-13,6-14)12-9(15)7(2)8(3)10(12)16/h13-14H,4-6H2,1-3H3.
What are the key properties of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione?
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 227.26 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 19904550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).