2-(5-pentyloxolan-2-yl)acetonitrile

C11H19NO — CID 67817275

IUPAC2-(5-pentyloxolan-2-yl)acetonitrile
SMILESCCCCCC1CCC(CC#N)O1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-10-6-7-11(13-10)8-9-12/h10-11H,2-8H2,1H3
InChIKeyPFNVCBMCOQVDBO-UHFFFAOYSA-N
MW181.28 g/mol
LogP3.03
Rot. Bonds5

About 2-(5-pentyloxolan-2-yl)acetonitrile

2-(5-pentyloxolan-2-yl)acetonitrile (PubChem CID 67817275) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(5-pentyloxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-pentyloxolan-2-yl)acetonitrile
PubChem CID67817275
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(5-pentyloxolan-2-yl)acetonitrile
SMILESCCCCCC1CCC(CC#N)O1
InChIInChI=1S/C11H19NO/c1-2-3-4-5-10-6-7-11(13-10)8-9-12/h10-11H,2-8H2,1H3
InChIKeyPFNVCBMCOQVDBO-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 2-(5-pentyloxolan-2-yl)acetonitrile?
The IUPAC name of 2-(5-pentyloxolan-2-yl)acetonitrile (CID 67817275) is 2-(5-pentyloxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-pentyloxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(5-pentyloxolan-2-yl)acetonitrile is CCCCCC1CCC(CC#N)O1.
What is the InChIKey of 2-(5-pentyloxolan-2-yl)acetonitrile?
The InChIKey is PFNVCBMCOQVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-2-3-4-5-10-6-7-11(13-10)8-9-12/h10-11H,2-8H2,1H3.
What are the key properties of 2-(5-pentyloxolan-2-yl)acetonitrile?
2-(5-pentyloxolan-2-yl)acetonitrile has a molecular weight of 181.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentyloxolan-2-yl)acetonitrile is sourced from PubChem (CID 67817275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).