3,4-bis(methoxymethoxy)butanenitrile

C8H15NO4 — CID 139834597

IUPAC3,4-bis(methoxymethoxy)butanenitrile
SMILESCOCOCC(CC#N)OCOC
InChIInChI=1S/C8H15NO4/c1-10-6-12-5-8(3-4-9)13-7-11-2/h8H,3,5-7H2,1-2H3
InChIKeyXWBHKOACTBVYPV-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.51
Rot. Bonds8

About 3,4-bis(methoxymethoxy)butanenitrile

3,4-bis(methoxymethoxy)butanenitrile (PubChem CID 139834597) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3,4-bis(methoxymethoxy)butanenitrile.

Molecular Properties

Compound Name3,4-bis(methoxymethoxy)butanenitrile
PubChem CID139834597
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3,4-bis(methoxymethoxy)butanenitrile
SMILESCOCOCC(CC#N)OCOC
InChIInChI=1S/C8H15NO4/c1-10-6-12-5-8(3-4-9)13-7-11-2/h8H,3,5-7H2,1-2H3
InChIKeyXWBHKOACTBVYPV-UHFFFAOYSA-N
XLogP0.51
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methoxymethoxy)butanenitrile?
The IUPAC name of 3,4-bis(methoxymethoxy)butanenitrile (CID 139834597) is 3,4-bis(methoxymethoxy)butanenitrile.
What is the SMILES notation for 3,4-bis(methoxymethoxy)butanenitrile?
The canonical SMILES for 3,4-bis(methoxymethoxy)butanenitrile is COCOCC(CC#N)OCOC.
What is the InChIKey of 3,4-bis(methoxymethoxy)butanenitrile?
The InChIKey is XWBHKOACTBVYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-10-6-12-5-8(3-4-9)13-7-11-2/h8H,3,5-7H2,1-2H3.
What are the key properties of 3,4-bis(methoxymethoxy)butanenitrile?
3,4-bis(methoxymethoxy)butanenitrile has a molecular weight of 189.21 g/mol, XLogP of 0.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methoxymethoxy)butanenitrile is sourced from PubChem (CID 139834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).