1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione

C14H23NO3 — CID 168747512

IUPAC1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione
SMILESCC(C)(C)OCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQOJHCKYHGKGLMH-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.29
Rot. Bonds7

About 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione

1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione (PubChem CID 168747512) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione
PubChem CID168747512
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione
SMILESCC(C)(C)OCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQOJHCKYHGKGLMH-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione (CID 168747512) is 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione is CC(C)(C)OCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione?
The InChIKey is QOJHCKYHGKGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-11-7-5-4-6-10-15-12(16)8-9-13(15)17/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione?
1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione has a molecular weight of 253.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-methylpropan-2-yl)oxy]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 168747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).