4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane

C26H40N2O8 — CID 160524417

IUPAC4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
SMILESC.C.O=C(CCCCCN1C(=O)C=CC1=O)OCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H32N2O8.2CH4/c27-19-11-12-20(28)25(19)15-5-1-3-9-23(31)33-17-7-8-18-34-24(32)10-4-2-6-16-26-21(29)13-14-22(26)30;;/h11-14H,1-10,15-18H2;2*1H4
InChIKeyQURXKAFCMQDROF-UHFFFAOYSA-N
MW508.61 g/mol
LogP3.10
Rot. Bonds17

About 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane (PubChem CID 160524417) has the molecular formula C26H40N2O8 and a molecular weight of 508.61 g/mol. Its IUPAC name is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane.

Molecular Properties

Compound Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
PubChem CID160524417
Molecular FormulaC26H40N2O8
Molecular Weight508.61 g/mol
Exact Mass508.28
IUPAC Name4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
SMILESC.C.O=C(CCCCCN1C(=O)C=CC1=O)OCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C24H32N2O8.2CH4/c27-19-11-12-20(28)25(19)15-5-1-3-9-23(31)33-17-7-8-18-34-24(32)10-4-2-6-16-26-21(29)13-14-22(26)30;;/h11-14H,1-10,15-18H2;2*1H4
InChIKeyQURXKAFCMQDROF-UHFFFAOYSA-N
XLogP3.10
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.10
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 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
The IUPAC name of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane (CID 160524417) is 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane.
What is the SMILES notation for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
The canonical SMILES for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane is C.C.O=C(CCCCCN1C(=O)C=CC1=O)OCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
The InChIKey is QURXKAFCMQDROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8.2CH4/c27-19-11-12-20(28)25(19)15-5-1-3-9-23(31)33-17-7-8-18-34-24(32)10-4-2-6-16-26-21(29)13-14-22(26)30;;/h11-14H,1-10,15-18H2;2*1H4.
What are the key properties of 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane has a molecular weight of 508.61 g/mol, XLogP of 3.10, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane is sourced from PubChem (CID 160524417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).