8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid

C31H46N2O8 — CID 59709146

IUPAC8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid
SMILESO=C(O)CCCCCCC(CCCN1C(=O)C=CC1=O)CC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C31H46N2O8/c34-26-17-18-27(35)32(26)21-9-13-24(11-5-1-3-7-15-30(38)39)23-25(12-6-2-4-8-16-31(40)41)14-10-22-33-28(36)19-20-29(33)37/h17-20,24-25H,1-16,21-23H2,(H,38,39)(H,40,41)
InChIKeyOCWYFWZPZKXPTL-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.87
Rot. Bonds24

About 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid

8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid (PubChem CID 59709146) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid.

Molecular Properties

Compound Name8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid
PubChem CID59709146
Molecular FormulaC31H46N2O8
Molecular Weight574.72 g/mol
Exact Mass574.33
IUPAC Name8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid
SMILESO=C(O)CCCCCCC(CCCN1C(=O)C=CC1=O)CC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C31H46N2O8/c34-26-17-18-27(35)32(26)21-9-13-24(11-5-1-3-7-15-30(38)39)23-25(12-6-2-4-8-16-31(40)41)14-10-22-33-28(36)19-20-29(33)37/h17-20,24-25H,1-16,21-23H2,(H,38,39)(H,40,41)
InChIKeyOCWYFWZPZKXPTL-UHFFFAOYSA-N
XLogP4.87
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid?
The IUPAC name of 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid (CID 59709146) is 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid.
What is the SMILES notation for 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid?
The canonical SMILES for 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid is O=C(O)CCCCCCC(CCCN1C(=O)C=CC1=O)CC(CCCCCCC(=O)O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid?
The InChIKey is OCWYFWZPZKXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O8/c34-26-17-18-27(35)32(26)21-9-13-24(11-5-1-3-7-15-30(38)39)23-25(12-6-2-4-8-16-31(40)41)14-10-22-33-28(36)19-20-29(33)37/h17-20,24-25H,1-16,21-23H2,(H,38,39)(H,40,41).
What are the key properties of 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid?
8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid has a molecular weight of 574.72 g/mol, XLogP of 4.87, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-bis[3-(2,5-dioxopyrrol-1-yl)propyl]heptadecanedioic acid is sourced from PubChem (CID 59709146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).