5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile

C10H17NO2 — CID 20706608

IUPAC5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile
SMILESCC(C)(CCCC#N)C1OCCO1
InChIInChI=1S/C10H17NO2/c1-10(2,5-3-4-6-11)9-12-7-8-13-9/h9H,3-5,7-8H2,1-2H3
InChIKeyARFRLOCVOHUEAH-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.08
Rot. Bonds4

About 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile

5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile (PubChem CID 20706608) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile
PubChem CID20706608
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile
SMILESCC(C)(CCCC#N)C1OCCO1
InChIInChI=1S/C10H17NO2/c1-10(2,5-3-4-6-11)9-12-7-8-13-9/h9H,3-5,7-8H2,1-2H3
InChIKeyARFRLOCVOHUEAH-UHFFFAOYSA-N
XLogP2.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile (CID 20706608) is 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile is CC(C)(CCCC#N)C1OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile?
The InChIKey is ARFRLOCVOHUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,5-3-4-6-11)9-12-7-8-13-9/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile?
5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile has a molecular weight of 183.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-5-methylhexanenitrile is sourced from PubChem (CID 20706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).