2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C15H21NO6 — CID 118219336

IUPAC2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)COC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21NO6/c1-11(2)10-21-15(20)22-14(19)6-4-3-5-9-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLDSHDGJTRBXFDF-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.81
Rot. Bonds8

About 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 118219336) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID118219336
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)COC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C15H21NO6/c1-11(2)10-21-15(20)22-14(19)6-4-3-5-9-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyLDSHDGJTRBXFDF-UHFFFAOYSA-N
XLogP1.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 118219336) is 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)COC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is LDSHDGJTRBXFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-11(2)10-21-15(20)22-14(19)6-4-3-5-9-16-12(17)7-8-13(16)18/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 311.33 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 118219336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).