2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile

C13H19NO2 — CID 15045128

IUPAC2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile
SMILESC=CCC1CC(CC#N)OC2(CCCC2)O1
InChIInChI=1S/C13H19NO2/c1-2-5-11-10-12(6-9-14)16-13(15-11)7-3-4-8-13/h2,11-12H,1,3-8,10H2
InChIKeyJMIQLDBHSDUZRW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.92
Rot. Bonds3

About 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile

2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile (PubChem CID 15045128) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile
PubChem CID15045128
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile
SMILESC=CCC1CC(CC#N)OC2(CCCC2)O1
InChIInChI=1S/C13H19NO2/c1-2-5-11-10-12(6-9-14)16-13(15-11)7-3-4-8-13/h2,11-12H,1,3-8,10H2
InChIKeyJMIQLDBHSDUZRW-UHFFFAOYSA-N
XLogP2.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile?
The IUPAC name of 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile (CID 15045128) is 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile.
What is the SMILES notation for 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile?
The canonical SMILES for 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile is C=CCC1CC(CC#N)OC2(CCCC2)O1.
What is the InChIKey of 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile?
The InChIKey is JMIQLDBHSDUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-5-11-10-12(6-9-14)16-13(15-11)7-3-4-8-13/h2,11-12H,1,3-8,10H2.
What are the key properties of 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile?
2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile has a molecular weight of 221.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-prop-2-enyl-6,10-dioxaspiro[4.5]decan-9-yl)acetonitrile is sourced from PubChem (CID 15045128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).