bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate

C29H38N2O10 — CID 87843604

IUPACbis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate
SMILESCCCCCC(CC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H38N2O10/c1-2-3-6-11-21(29(39)41-27(37)13-8-5-10-19-31-24(34)16-17-25(31)35)20-28(38)40-26(36)12-7-4-9-18-30-22(32)14-15-23(30)33/h14-17,21H,2-13,18-20H2,1H3
InChIKeyWGDXLZHEDFNGFZ-UHFFFAOYSA-N
MW574.63 g/mol
LogP2.68
Rot. Bonds19

About bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate

bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate (PubChem CID 87843604) has the molecular formula C29H38N2O10 and a molecular weight of 574.63 g/mol. Its IUPAC name is bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate.

Molecular Properties

Compound Namebis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate
PubChem CID87843604
Molecular FormulaC29H38N2O10
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Namebis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate
SMILESCCCCCC(CC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H38N2O10/c1-2-3-6-11-21(29(39)41-27(37)13-8-5-10-19-31-24(34)16-17-25(31)35)20-28(38)40-26(36)12-7-4-9-18-30-22(32)14-15-23(30)33/h14-17,21H,2-13,18-20H2,1H3
InChIKeyWGDXLZHEDFNGFZ-UHFFFAOYSA-N
XLogP2.68
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate?
The IUPAC name of bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate (CID 87843604) is bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate.
What is the SMILES notation for bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate?
The canonical SMILES for bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate is CCCCCC(CC(=O)OC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate?
The InChIKey is WGDXLZHEDFNGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O10/c1-2-3-6-11-21(29(39)41-27(37)13-8-5-10-19-31-24(34)16-17-25(31)35)20-28(38)40-26(36)12-7-4-9-18-30-22(32)14-15-23(30)33/h14-17,21H,2-13,18-20H2,1H3.
What are the key properties of bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate?
bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate has a molecular weight of 574.63 g/mol, XLogP of 2.68, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-(2,5-dioxopyrrol-1-yl)hexanoyl] 2-pentylbutanedioate is sourced from PubChem (CID 87843604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).