[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate

C27H38N2O8 — CID 70940438

IUPAC[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESCC(CCOC(=O)CCCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C27H38N2O8/c1-21(16-20-37-27(35)10-6-4-8-18-29-24(32)13-14-25(29)33)15-19-36-26(34)9-5-2-3-7-17-28-22(30)11-12-23(28)31/h11-14,21H,2-10,15-20H2,1H3
InChIKeyIRKNSXCCUIXPMV-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.85
Rot. Bonds19

About [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate

[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate (PubChem CID 70940438) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate.

Molecular Properties

Compound Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate
PubChem CID70940438
Molecular FormulaC27H38N2O8
Molecular Weight518.61 g/mol
Exact Mass518.26
IUPAC Name[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate
SMILESCC(CCOC(=O)CCCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C27H38N2O8/c1-21(16-20-37-27(35)10-6-4-8-18-29-24(32)13-14-25(29)33)15-19-36-26(34)9-5-2-3-7-17-28-22(30)11-12-23(28)31/h11-14,21H,2-10,15-20H2,1H3
InChIKeyIRKNSXCCUIXPMV-UHFFFAOYSA-N
XLogP2.85
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The IUPAC name of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate (CID 70940438) is [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate.
What is the SMILES notation for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The canonical SMILES for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate is CC(CCOC(=O)CCCCCCN1C(=O)C=CC1=O)CCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate?
The InChIKey is IRKNSXCCUIXPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-21(16-20-37-27(35)10-6-4-8-18-29-24(32)13-14-25(29)33)15-19-36-26(34)9-5-2-3-7-17-28-22(30)11-12-23(28)31/h11-14,21H,2-10,15-20H2,1H3.
What are the key properties of [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate?
[5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate has a molecular weight of 518.61 g/mol, XLogP of 2.85, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-methylpentyl] 7-(2,5-dioxopyrrol-1-yl)heptanoate is sourced from PubChem (CID 70940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).