3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile

C15H26N2O4 — CID 59340456

IUPAC3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile
SMILES[C-]#[N+]CCOCCCOCCCOCCCOCCC#N
InChIInChI=1S/C15H26N2O4/c1-17-7-15-21-14-5-13-20-12-4-11-19-10-3-9-18-8-2-6-16/h2-5,7-15H2
InChIKeyPLKNIJJNZCAQFX-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.06
Rot. Bonds16

About 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile

3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile (PubChem CID 59340456) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile
PubChem CID59340456
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile
SMILES[C-]#[N+]CCOCCCOCCCOCCCOCCC#N
InChIInChI=1S/C15H26N2O4/c1-17-7-15-21-14-5-13-20-12-4-11-19-10-3-9-18-8-2-6-16/h2-5,7-15H2
InChIKeyPLKNIJJNZCAQFX-UHFFFAOYSA-N
XLogP2.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile?
The IUPAC name of 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile (CID 59340456) is 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile.
What is the SMILES notation for 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile?
The canonical SMILES for 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile is [C-]#[N+]CCOCCCOCCCOCCCOCCC#N.
What is the InChIKey of 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile?
The InChIKey is PLKNIJJNZCAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-17-7-15-21-14-5-13-20-12-4-11-19-10-3-9-18-8-2-6-16/h2-5,7-15H2.
What are the key properties of 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile?
3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile has a molecular weight of 298.38 g/mol, XLogP of 2.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(2-isocyanoethoxy)propoxy]propoxy]propoxy]propanenitrile is sourced from PubChem (CID 59340456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).