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

C11H17NO3 — CID 62520718

IUPAC1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C11H17NO3/c1-4-11(5-2,7-13)12-9(14)6-8(3)10(12)15/h6,13H,4-5,7H2,1-3H3
InChIKeyORARXPLCPHPVHV-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.85
Rot. Bonds4

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

1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione (PubChem CID 62520718) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione
PubChem CID62520718
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione
SMILESCCC(CC)(CO)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C11H17NO3/c1-4-11(5-2,7-13)12-9(14)6-8(3)10(12)15/h6,13H,4-5,7H2,1-3H3
InChIKeyORARXPLCPHPVHV-UHFFFAOYSA-N
XLogP0.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1,1-bis(hydroxymethyl)propyl]dimethyl maleimide
CID 19904550
1-[3-(Hydroxymethyl)pentan-3-yl]pyrrole-2,5-dione
CID 62520538
1-(1-Hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 64558401
1-(2-Hydroxy-3-methylpentan-3-yl)pyrrole-2,5-dione
CID 121483301
1-(1-Hydroxy-2-methylpentan-2-yl)pyrrole-2,5-dione
CID 121483369
1-(1-Hydroxy-2-methylpropan-2-yl)-3-methylpyrrole-2,5-dione
CID 61209446
N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide
CID 62517239
1-[1-(Hydroxymethyl)cyclopentyl]-3-methylpyrrole-2,5-dione
CID 62521967
1-[3-(Hydroxymethyl)pentan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 63266551
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-methylpyrrole-2,5-dione
CID 81965294

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione (CID 62520718) is 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione is CCC(CC)(CO)N1C(=O)C=C(C)C1=O.
What is the InChIKey of 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione?
The InChIKey is ORARXPLCPHPVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-11(5-2,7-13)12-9(14)6-8(3)10(12)15/h6,13H,4-5,7H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione?
1-[3-(hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione has a molecular weight of 211.26 g/mol, XLogP of 0.85, 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-methylpyrrole-2,5-dione is sourced from PubChem (CID 62520718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).