4-pentyloxolane-2-carbonitrile

C10H17NO — CID 67817135

IUPAC4-pentyloxolane-2-carbonitrile
SMILESCCCCCC1COC(C#N)C1
InChIInChI=1S/C10H17NO/c1-2-3-4-5-9-6-10(7-11)12-8-9/h9-10H,2-6,8H2,1H3
InChIKeyJDYRGMNIZWTGAN-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.50
Rot. Bonds4

About 4-pentyloxolane-2-carbonitrile

4-pentyloxolane-2-carbonitrile (PubChem CID 67817135) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 4-pentyloxolane-2-carbonitrile.

Molecular Properties

Compound Name4-pentyloxolane-2-carbonitrile
PubChem CID67817135
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name4-pentyloxolane-2-carbonitrile
SMILESCCCCCC1COC(C#N)C1
InChIInChI=1S/C10H17NO/c1-2-3-4-5-9-6-10(7-11)12-8-9/h9-10H,2-6,8H2,1H3
InChIKeyJDYRGMNIZWTGAN-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.50
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-pentyloxolane-2-carbonitrile?
The IUPAC name of 4-pentyloxolane-2-carbonitrile (CID 67817135) is 4-pentyloxolane-2-carbonitrile.
What is the SMILES notation for 4-pentyloxolane-2-carbonitrile?
The canonical SMILES for 4-pentyloxolane-2-carbonitrile is CCCCCC1COC(C#N)C1.
What is the InChIKey of 4-pentyloxolane-2-carbonitrile?
The InChIKey is JDYRGMNIZWTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-4-5-9-6-10(7-11)12-8-9/h9-10H,2-6,8H2,1H3.
What are the key properties of 4-pentyloxolane-2-carbonitrile?
4-pentyloxolane-2-carbonitrile has a molecular weight of 167.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyloxolane-2-carbonitrile is sourced from PubChem (CID 67817135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).