1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol

C14H22O2 — CID 72755829

IUPAC1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=CCC1C2(C)C=CC(OC)(CC2)C1(C)O
InChIInChI=1S/C14H22O2/c1-5-6-11-12(2)7-9-14(16-4,10-8-12)13(11,3)15/h5,7,9,11,15H,1,6,8,10H2,2-4H3
InChIKeyQBHGLUXPWBOHRV-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.68
Rot. Bonds3

About 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol

1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 72755829) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID72755829
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol
SMILESC=CCC1C2(C)C=CC(OC)(CC2)C1(C)O
InChIInChI=1S/C14H22O2/c1-5-6-11-12(2)7-9-14(16-4,10-8-12)13(11,3)15/h5,7,9,11,15H,1,6,8,10H2,2-4H3
InChIKeyQBHGLUXPWBOHRV-UHFFFAOYSA-N
XLogP2.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol (CID 72755829) is 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol is C=CCC1C2(C)C=CC(OC)(CC2)C1(C)O.
What is the InChIKey of 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is QBHGLUXPWBOHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-11-12(2)7-9-14(16-4,10-8-12)13(11,3)15/h5,7,9,11,15H,1,6,8,10H2,2-4H3.
What are the key properties of 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol?
1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 222.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,4-dimethyl-3-prop-2-enylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 72755829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).