8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid

C22H35NO6 — CID 59709130

IUPAC8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid
SMILESO=C(O)CCCCCCC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H35NO6/c24-19-15-16-20(25)23(19)17-9-12-18(10-5-1-3-7-13-21(26)27)11-6-2-4-8-14-22(28)29/h15-16,18H,1-14,17H2,(H,26,27)(H,28,29)
InChIKeyNAEZMUBIXFLDJO-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.16
Rot. Bonds18

About 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid

8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid (PubChem CID 59709130) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid.

Molecular Properties

Compound Name8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid
PubChem CID59709130
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid
SMILESO=C(O)CCCCCCC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H35NO6/c24-19-15-16-20(25)23(19)17-9-12-18(10-5-1-3-7-13-21(26)27)11-6-2-4-8-14-22(28)29/h15-16,18H,1-14,17H2,(H,26,27)(H,28,29)
InChIKeyNAEZMUBIXFLDJO-UHFFFAOYSA-N
XLogP4.16
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
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

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
18-Maleimidooctadecanoic acid
CID 15232944
2-[1-(2,5-Dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 18318766
6-(2,5-Dioxopyrrol-1-yl)decanoic acid
CID 18512672

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid?
The IUPAC name of 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid (CID 59709130) is 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid.
What is the SMILES notation for 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid?
The canonical SMILES for 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid is O=C(O)CCCCCCC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid?
The InChIKey is NAEZMUBIXFLDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c24-19-15-16-20(25)23(19)17-9-12-18(10-5-1-3-7-13-21(26)27)11-6-2-4-8-14-22(28)29/h15-16,18H,1-14,17H2,(H,26,27)(H,28,29).
What are the key properties of 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid?
8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid has a molecular weight of 409.52 g/mol, XLogP of 4.16, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2,5-dioxopyrrol-1-yl)propyl]pentadecanedioic acid is sourced from PubChem (CID 59709130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).