3,6-dimethoxycyclohexene

C8H14O2 — CID 12723453

IUPAC3,6-dimethoxycyclohexene
SMILESCOC1C=CC(OC)CC1
InChIInChI=1S/C8H14O2/c1-9-7-3-5-8(10-2)6-4-7/h3,5,7-8H,4,6H2,1-2H3
InChIKeyCCAYAWISXRRYIH-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.37
Rot. Bonds2

About 3,6-dimethoxycyclohexene

3,6-dimethoxycyclohexene (PubChem CID 12723453) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3,6-dimethoxycyclohexene.

Molecular Properties

Compound Name3,6-dimethoxycyclohexene
PubChem CID12723453
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3,6-dimethoxycyclohexene
SMILESCOC1C=CC(OC)CC1
InChIInChI=1S/C8H14O2/c1-9-7-3-5-8(10-2)6-4-7/h3,5,7-8H,4,6H2,1-2H3
InChIKeyCCAYAWISXRRYIH-UHFFFAOYSA-N
XLogP1.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
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 3,6-dimethoxycyclohexene?
The IUPAC name of 3,6-dimethoxycyclohexene (CID 12723453) is 3,6-dimethoxycyclohexene.
What is the SMILES notation for 3,6-dimethoxycyclohexene?
The canonical SMILES for 3,6-dimethoxycyclohexene is COC1C=CC(OC)CC1.
What is the InChIKey of 3,6-dimethoxycyclohexene?
The InChIKey is CCAYAWISXRRYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-9-7-3-5-8(10-2)6-4-7/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 3,6-dimethoxycyclohexene?
3,6-dimethoxycyclohexene has a molecular weight of 142.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxycyclohexene is sourced from PubChem (CID 12723453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).