pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate

C13H19NO4 — CID 69338003

IUPACpentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-10-18-13(17)6-5-9-14-11(15)7-8-12(14)16/h7-8H,2-6,9-10H2,1H3
InChIKeyAPKSZXHHGQRBPL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.42
Rot. Bonds8

About pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate

pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69338003) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Namepentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69338003
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namepentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-10-18-13(17)6-5-9-14-11(15)7-8-12(14)16/h7-8H,2-6,9-10H2,1H3
InChIKeyAPKSZXHHGQRBPL-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.42
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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Related Compounds

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
1-hexadecylpyrrole-2,5-dione
CID 4526314
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
pentyl hexanoate
CID 10886
10-(2,5-dioxopyrrol-1-yl)decyl acetate
CID 175460428
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
nonyl pentanoate
CID 568602

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69338003) is pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CCCCCOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is APKSZXHHGQRBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-4-10-18-13(17)6-5-9-14-11(15)7-8-12(14)16/h7-8H,2-6,9-10H2,1H3.
What are the key properties of pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69338003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).