1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene

C12H18O — CID 12563981

IUPAC1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene
SMILESC=CCC1CC2C=CC1(OC)CC2
InChIInChI=1S/C12H18O/c1-3-4-11-9-10-5-7-12(11,13-2)8-6-10/h3,5,7,10-11H,1,4,6,8-9H2,2H3
InChIKeyUSZXROAPIYUJMC-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.93
Rot. Bonds3

About 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene

1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene (PubChem CID 12563981) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene
PubChem CID12563981
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene
SMILESC=CCC1CC2C=CC1(OC)CC2
InChIInChI=1S/C12H18O/c1-3-4-11-9-10-5-7-12(11,13-2)8-6-10/h3,5,7,10-11H,1,4,6,8-9H2,2H3
InChIKeyUSZXROAPIYUJMC-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene (CID 12563981) is 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene is C=CCC1CC2C=CC1(OC)CC2.
What is the InChIKey of 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene?
The InChIKey is USZXROAPIYUJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-3-4-11-9-10-5-7-12(11,13-2)8-6-10/h3,5,7,10-11H,1,4,6,8-9H2,2H3.
What are the key properties of 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene?
1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene has a molecular weight of 178.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-6-prop-2-enylbicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 12563981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).