pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

C20H33NO4 — CID 69336609

IUPACpentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO4/c1-2-3-12-17-25-20(24)13-10-8-6-4-5-7-9-11-16-21-18(22)14-15-19(21)23/h14-15H,2-13,16-17H2,1H3
InChIKeyKRYJGCZRZWJWJK-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.16
Rot. Bonds15

About pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate

pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69336609) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Namepentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69336609
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Namepentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESCCCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H33NO4/c1-2-3-12-17-25-20(24)13-10-8-6-4-5-7-9-11-16-21-18(22)14-15-19(21)23/h14-15H,2-13,16-17H2,1H3
InChIKeyKRYJGCZRZWJWJK-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.16
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 pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69336609) is pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is CCCCCOC(=O)CCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is KRYJGCZRZWJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-2-3-12-17-25-20(24)13-10-8-6-4-5-7-9-11-16-21-18(22)14-15-19(21)23/h14-15H,2-13,16-17H2,1H3.
What are the key properties of pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate?
pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 351.49 g/mol, XLogP of 4.16, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69336609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).