2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile

C13H18N2O3 — CID 134832440

IUPAC2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile
SMILESCCOCCOC(C#N)(C#N)C1CCCC(=O)C1
InChIInChI=1S/C13H18N2O3/c1-2-17-6-7-18-13(9-14,10-15)11-4-3-5-12(16)8-11/h11H,2-8H2,1H3
InChIKeyHYUPNDNKTLNPOR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.58
Rot. Bonds6

About 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile

2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile (PubChem CID 134832440) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile
PubChem CID134832440
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile
SMILESCCOCCOC(C#N)(C#N)C1CCCC(=O)C1
InChIInChI=1S/C13H18N2O3/c1-2-17-6-7-18-13(9-14,10-15)11-4-3-5-12(16)8-11/h11H,2-8H2,1H3
InChIKeyHYUPNDNKTLNPOR-UHFFFAOYSA-N
XLogP1.58
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile?
The IUPAC name of 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile (CID 134832440) is 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile.
What is the SMILES notation for 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile?
The canonical SMILES for 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile is CCOCCOC(C#N)(C#N)C1CCCC(=O)C1.
What is the InChIKey of 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile?
The InChIKey is HYUPNDNKTLNPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-6-7-18-13(9-14,10-15)11-4-3-5-12(16)8-11/h11H,2-8H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile?
2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile has a molecular weight of 250.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-2-(3-oxocyclohexyl)propanedinitrile is sourced from PubChem (CID 134832440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).