6-pentyloxane-2-carbonitrile

C11H19NO — CID 11171347

IUPAC6-pentyloxane-2-carbonitrile
SMILESCCCCCC1CCCC(C#N)O1
InChIInChI=1S/C11H19NO/c1-2-3-4-6-10-7-5-8-11(9-12)13-10/h10-11H,2-8H2,1H3
InChIKeyFUMGHWRUGUPTJZ-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.03
Rot. Bonds4

About 6-pentyloxane-2-carbonitrile

6-pentyloxane-2-carbonitrile (PubChem CID 11171347) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 6-pentyloxane-2-carbonitrile.

Molecular Properties

Compound Name6-pentyloxane-2-carbonitrile
PubChem CID11171347
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name6-pentyloxane-2-carbonitrile
SMILESCCCCCC1CCCC(C#N)O1
InChIInChI=1S/C11H19NO/c1-2-3-4-6-10-7-5-8-11(9-12)13-10/h10-11H,2-8H2,1H3
InChIKeyFUMGHWRUGUPTJZ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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 6-pentyloxane-2-carbonitrile?
The IUPAC name of 6-pentyloxane-2-carbonitrile (CID 11171347) is 6-pentyloxane-2-carbonitrile.
What is the SMILES notation for 6-pentyloxane-2-carbonitrile?
The canonical SMILES for 6-pentyloxane-2-carbonitrile is CCCCCC1CCCC(C#N)O1.
What is the InChIKey of 6-pentyloxane-2-carbonitrile?
The InChIKey is FUMGHWRUGUPTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-4-6-10-7-5-8-11(9-12)13-10/h10-11H,2-8H2,1H3.
What are the key properties of 6-pentyloxane-2-carbonitrile?
6-pentyloxane-2-carbonitrile has a molecular weight of 181.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyloxane-2-carbonitrile is sourced from PubChem (CID 11171347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).