3-(oxan-2-yloxy)oct-7-enenitrile

C13H21NO2 — CID 23468091

IUPAC3-(oxan-2-yloxy)oct-7-enenitrile
SMILESC=CCCCC(CC#N)OC1CCCCO1
InChIInChI=1S/C13H21NO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h2,12-13H,1,3-9,11H2
InChIKeyXDWKQKFXXZAYGC-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.17
Rot. Bonds7

About 3-(oxan-2-yloxy)oct-7-enenitrile

3-(oxan-2-yloxy)oct-7-enenitrile (PubChem CID 23468091) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(oxan-2-yloxy)oct-7-enenitrile.

Molecular Properties

Compound Name3-(oxan-2-yloxy)oct-7-enenitrile
PubChem CID23468091
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(oxan-2-yloxy)oct-7-enenitrile
SMILESC=CCCCC(CC#N)OC1CCCCO1
InChIInChI=1S/C13H21NO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h2,12-13H,1,3-9,11H2
InChIKeyXDWKQKFXXZAYGC-UHFFFAOYSA-N
XLogP3.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
2-[1,3-bis(but-3-enoxy)propan-2-yloxy]oxane
CID 177262162
(2S)-2-pent-4-enoxyoxane
CID 58779863
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-[1-ethenyl-3-(oxan-2-yloxy)hex-5-enoxy]oxane
CID 139677172
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-hept-1-en-3-yloxyoxane
CID 20796050
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
2-(1,4-dibromobutan-2-yloxy)oxane
CID 15067929
2-[1,3-bis(prop-2-enoxy)propan-2-yloxy]oxane;2-[1-(oxiran-2-ylmethoxy)-3-prop-2-enoxypropan-2-yl]oxyoxane
CID 160594356
2-oct-1-en-3-yloxyoxane
CID 10727282

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxy)oct-7-enenitrile?
The IUPAC name of 3-(oxan-2-yloxy)oct-7-enenitrile (CID 23468091) is 3-(oxan-2-yloxy)oct-7-enenitrile.
What is the SMILES notation for 3-(oxan-2-yloxy)oct-7-enenitrile?
The canonical SMILES for 3-(oxan-2-yloxy)oct-7-enenitrile is C=CCCCC(CC#N)OC1CCCCO1.
What is the InChIKey of 3-(oxan-2-yloxy)oct-7-enenitrile?
The InChIKey is XDWKQKFXXZAYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h2,12-13H,1,3-9,11H2.
What are the key properties of 3-(oxan-2-yloxy)oct-7-enenitrile?
3-(oxan-2-yloxy)oct-7-enenitrile has a molecular weight of 223.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxy)oct-7-enenitrile is sourced from PubChem (CID 23468091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).