3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile

C17H27N3O4 — CID 160731616

IUPAC3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(COCCC)(COCCC#N)COCC[N+]#[C-]
InChIInChI=1S/C17H27N3O4/c1-4-9-21-13-17(14-22-10-5-6-18,15-23-11-7-19-2)16-24-12-8-20-3/h4-5,7-16H2,1H3
InChIKeyRUKOCLDWBAOUCM-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.20
Rot. Bonds16

About 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile

3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile (PubChem CID 160731616) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile.

Molecular Properties

Compound Name3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile
PubChem CID160731616
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile
SMILES[C-]#[N+]CCOCC(COCCC)(COCCC#N)COCC[N+]#[C-]
InChIInChI=1S/C17H27N3O4/c1-4-9-21-13-17(14-22-10-5-6-18,15-23-11-7-19-2)16-24-12-8-20-3/h4-5,7-16H2,1H3
InChIKeyRUKOCLDWBAOUCM-UHFFFAOYSA-N
XLogP2.20
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.20
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-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile?
The IUPAC name of 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile (CID 160731616) is 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile.
What is the SMILES notation for 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile?
The canonical SMILES for 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile is [C-]#[N+]CCOCC(COCCC)(COCCC#N)COCC[N+]#[C-].
What is the InChIKey of 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile?
The InChIKey is RUKOCLDWBAOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-4-9-21-13-17(14-22-10-5-6-18,15-23-11-7-19-2)16-24-12-8-20-3/h4-5,7-16H2,1H3.
What are the key properties of 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile?
3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile has a molecular weight of 337.42 g/mol, XLogP of 2.20, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(2-isocyanoethoxymethyl)-3-propoxypropoxy]propanenitrile is sourced from PubChem (CID 160731616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).