4-pentyloxane-4-carbonitrile

C11H19NO — CID 65379353

IUPAC4-pentyloxane-4-carbonitrile
SMILESCCCCCC1(C#N)CCOCC1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-11(10-12)6-8-13-9-7-11/h2-9H2,1H3
InChIKeyATEIXNUAIXXYKI-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.89
Rot. Bonds4

About 4-pentyloxane-4-carbonitrile

4-pentyloxane-4-carbonitrile (PubChem CID 65379353) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-pentyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-pentyloxane-4-carbonitrile
PubChem CID65379353
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-pentyloxane-4-carbonitrile
SMILESCCCCCC1(C#N)CCOCC1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-11(10-12)6-8-13-9-7-11/h2-9H2,1H3
InChIKeyATEIXNUAIXXYKI-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-pentyloxane-4-carbonitrile?
The IUPAC name of 4-pentyloxane-4-carbonitrile (CID 65379353) is 4-pentyloxane-4-carbonitrile.
What is the SMILES notation for 4-pentyloxane-4-carbonitrile?
The canonical SMILES for 4-pentyloxane-4-carbonitrile is CCCCCC1(C#N)CCOCC1.
What is the InChIKey of 4-pentyloxane-4-carbonitrile?
The InChIKey is ATEIXNUAIXXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-4-5-11(10-12)6-8-13-9-7-11/h2-9H2,1H3.
What are the key properties of 4-pentyloxane-4-carbonitrile?
4-pentyloxane-4-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyloxane-4-carbonitrile is sourced from PubChem (CID 65379353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).