1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione

C12H19NO4 — CID 153371752

IUPAC1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCOCO)C1=O
InChIInChI=1S/C12H19NO4/c1-10-8-11(15)13(12(10)16)6-4-2-3-5-7-17-9-14/h8,14H,2-7,9H2,1H3
InChIKeyZQKXIQWMJXRXGP-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.83
Rot. Bonds8

About 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione

1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione (PubChem CID 153371752) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
PubChem CID153371752
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCCCOCO)C1=O
InChIInChI=1S/C12H19NO4/c1-10-8-11(15)13(12(10)16)6-4-2-3-5-7-17-9-14/h8,14H,2-7,9H2,1H3
InChIKeyZQKXIQWMJXRXGP-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-1-[6-(3-methyl-2,5-dioxopyrrol-1-yl)hexyl]pyrrole-2,5-dione
CID 67882651
bis(7-(3-methyl-2,5-dioxopyrrol-1-yl)heptanoic acid);zinc
CID 162224354
4-(3-methyl-2,5-dioxopyrrol-1-yl)butanamide
CID 60864499
3-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoic acid
CID 67514110
3-methyl-1-[(Z)-octadec-9-enyl]pyrrole-2,5-dione
CID 67764127
zinc;bis(12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoate);bis(13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid)
CID 173305099
3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
CID 20692340
3-methyl-1-[7-(3-methyl-2,5-dioxopyrrol-1-yl)-2,6-dioxoheptyl]pyrrole-2,5-dione
CID 58898523
1-[3-[bis(trimethylsilyl)amino]propyl]-3-methylpyrrole-2,5-dione
CID 67080004
3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl 2-phenylpropan-2-yloxy carbonate
CID 57098739
N-ethoxy-N-ethyl-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanamide
CID 175596926
3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-ium-1-ylidene)butyl]pyrrole-2,5-dione
CID 163231405

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione (CID 153371752) is 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCCCCOCO)C1=O.
What is the InChIKey of 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione?
The InChIKey is ZQKXIQWMJXRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-10-8-11(15)13(12(10)16)6-4-2-3-5-7-17-9-14/h8,14H,2-7,9H2,1H3.
What are the key properties of 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione?
1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione has a molecular weight of 241.29 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethoxy)hexyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 153371752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).