2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile

C14H21NO2 — CID 18644851

IUPAC2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OC2(CCCCC2)O1
InChIInChI=1S/C14H21NO2/c1-2-6-12-11-13(7-10-15)17-14(16-12)8-4-3-5-9-14/h2,12-13H,1,3-9,11H2/t12-,13+/m0/s1
InChIKeyWEEYRMGRAHCHKG-QWHCGFSZSA-N
MW235.33 g/mol
LogP3.31
Rot. Bonds3

About 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile

2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile (PubChem CID 18644851) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile
PubChem CID18644851
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile
SMILESC=CC[C@H]1C[C@@H](CC#N)OC2(CCCCC2)O1
InChIInChI=1S/C14H21NO2/c1-2-6-12-11-13(7-10-15)17-14(16-12)8-4-3-5-9-14/h2,12-13H,1,3-9,11H2/t12-,13+/m0/s1
InChIKeyWEEYRMGRAHCHKG-QWHCGFSZSA-N
XLogP3.31
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.31
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-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile (CID 18644851) is 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile is C=CC[C@H]1C[C@@H](CC#N)OC2(CCCCC2)O1.
What is the InChIKey of 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile?
The InChIKey is WEEYRMGRAHCHKG-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-6-12-11-13(7-10-15)17-14(16-12)8-4-3-5-9-14/h2,12-13H,1,3-9,11H2/t12-,13+/m0/s1.
What are the key properties of 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile?
2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile has a molecular weight of 235.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-4-yl]acetonitrile is sourced from PubChem (CID 18644851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).