2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane

C39H72N2O11Si3 — CID 157278416

IUPAC2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane
SMILESC.C.C=C1C=CC(=O)N1CCCCCC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C37H64N2O11Si3.2CH4/c1-32-18-19-33(40)38(32)22-12-8-10-16-36(43)47-28-26-45-24-14-30-51(2,3)49-53(6,7)50-52(4,5)31-15-25-46-27-29-48-37(44)17-11-9-13-23-39-34(41)20-21-35(39)42;;/h18-21H,1,8-17,22-31H2,2-7H3;2*1H4
InChIKeyAZJJTMLTCWZTQI-UHFFFAOYSA-N
MW829.27 g/mol
LogP7.26
Rot. Bonds30

About 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane

2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane (PubChem CID 157278416) has the molecular formula C39H72N2O11Si3 and a molecular weight of 829.27 g/mol. Its IUPAC name is 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane.

Molecular Properties

Compound Name2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane
PubChem CID157278416
Molecular FormulaC39H72N2O11Si3
Molecular Weight829.27 g/mol
Exact Mass828.44
IUPAC Name2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane
SMILESC.C.C=C1C=CC(=O)N1CCCCCC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C37H64N2O11Si3.2CH4/c1-32-18-19-33(40)38(32)22-12-8-10-16-36(43)47-28-26-45-24-14-30-51(2,3)49-53(6,7)50-52(4,5)31-15-25-46-27-29-48-37(44)17-11-9-13-23-39-34(41)20-21-35(39)42;;/h18-21H,1,8-17,22-31H2,2-7H3;2*1H4
InChIKeyAZJJTMLTCWZTQI-UHFFFAOYSA-N
XLogP7.26
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.27
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane?
The IUPAC name of 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane (CID 157278416) is 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane.
What is the SMILES notation for 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane?
The canonical SMILES for 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane is C.C.C=C1C=CC(=O)N1CCCCCC(=O)OCCOCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane?
The InChIKey is AZJJTMLTCWZTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N2O11Si3.2CH4/c1-32-18-19-33(40)38(32)22-12-8-10-16-36(43)47-28-26-45-24-14-30-51(2,3)49-53(6,7)50-52(4,5)31-15-25-46-27-29-48-37(44)17-11-9-13-23-39-34(41)20-21-35(39)42;;/h18-21H,1,8-17,22-31H2,2-7H3;2*1H4.
What are the key properties of 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane?
2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane has a molecular weight of 829.27 g/mol, XLogP of 7.26, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[3-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxy]propyl-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethyl 6-(2-methylidene-5-oxopyrrol-1-yl)hexanoate;methane is sourced from PubChem (CID 157278416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).