3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine

C12H22O2 — CID 175611418

IUPAC3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine
SMILESCOC1CCC(C)CC=CC(C)OC1
InChIInChI=1S/C12H22O2/c1-10-5-4-6-11(2)14-9-12(13-3)8-7-10/h4,6,10-12H,5,7-9H2,1-3H3
InChIKeyYJFMUSLUIRMPNE-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.78
Rot. Bonds1

About 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine

3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine (PubChem CID 175611418) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine.

Molecular Properties

Compound Name3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine
PubChem CID175611418
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine
SMILESCOC1CCC(C)CC=CC(C)OC1
InChIInChI=1S/C12H22O2/c1-10-5-4-6-11(2)14-9-12(13-3)8-7-10/h4,6,10-12H,5,7-9H2,1-3H3
InChIKeyYJFMUSLUIRMPNE-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[(E)-3-ethenyl-7-prop-2-enoxyhept-5-enyl]-3-(prop-2-enoxymethyl)oxirane
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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine?
The IUPAC name of 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine (CID 175611418) is 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine.
What is the SMILES notation for 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine?
The canonical SMILES for 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine is COC1CCC(C)CC=CC(C)OC1.
What is the InChIKey of 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine?
The InChIKey is YJFMUSLUIRMPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10-5-4-6-11(2)14-9-12(13-3)8-7-10/h4,6,10-12H,5,7-9H2,1-3H3.
What are the key properties of 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine?
3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine has a molecular weight of 198.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6,10-dimethyl-3,4,5,6,7,10-hexahydro-2H-oxecine is sourced from PubChem (CID 175611418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).