(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile

C14H23NO — CID 10536973

IUPAC(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile
SMILESC=CC[C@]1(C#N)CCC[C@H](CCCCC)O1
InChIInChI=1S/C14H23NO/c1-3-5-6-8-13-9-7-11-14(12-15,16-13)10-4-2/h4,13H,2-3,5-11H2,1H3/t13-,14+/m0/s1
InChIKeyNWNGLLVWTVHENB-UONOGXRCSA-N
MW221.34 g/mol
LogP3.97
Rot. Bonds6

About (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile

(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile (PubChem CID 10536973) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile
PubChem CID10536973
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile
SMILESC=CC[C@]1(C#N)CCC[C@H](CCCCC)O1
InChIInChI=1S/C14H23NO/c1-3-5-6-8-13-9-7-11-14(12-15,16-13)10-4-2/h4,13H,2-3,5-11H2,1H3/t13-,14+/m0/s1
InChIKeyNWNGLLVWTVHENB-UONOGXRCSA-N
XLogP3.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile?
The IUPAC name of (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile (CID 10536973) is (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile.
What is the SMILES notation for (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile?
The canonical SMILES for (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile is C=CC[C@]1(C#N)CCC[C@H](CCCCC)O1.
What is the InChIKey of (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile?
The InChIKey is NWNGLLVWTVHENB-UONOGXRCSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-5-6-8-13-9-7-11-14(12-15,16-13)10-4-2/h4,13H,2-3,5-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile?
(2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile has a molecular weight of 221.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-pentyl-2-prop-2-enyloxane-2-carbonitrile is sourced from PubChem (CID 10536973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).