dodecyl 2,5-dioxopyrrole-1-carboxylate

C17H27NO4 — CID 175005256

IUPACdodecyl 2,5-dioxopyrrole-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3
InChIKeyVRLGNMFCVGDYBH-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.97
Rot. Bonds11

About dodecyl 2,5-dioxopyrrole-1-carboxylate

dodecyl 2,5-dioxopyrrole-1-carboxylate (PubChem CID 175005256) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is dodecyl 2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Namedodecyl 2,5-dioxopyrrole-1-carboxylate
PubChem CID175005256
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namedodecyl 2,5-dioxopyrrole-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3
InChIKeyVRLGNMFCVGDYBH-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dodecyl 2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of dodecyl 2,5-dioxopyrrole-1-carboxylate (CID 175005256) is dodecyl 2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for dodecyl 2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for dodecyl 2,5-dioxopyrrole-1-carboxylate is CCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O.
What is the InChIKey of dodecyl 2,5-dioxopyrrole-1-carboxylate?
The InChIKey is VRLGNMFCVGDYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20/h12-13H,2-11,14H2,1H3.
What are the key properties of dodecyl 2,5-dioxopyrrole-1-carboxylate?
dodecyl 2,5-dioxopyrrole-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 175005256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).