1,4-diethynyl-1,4-dimethoxycyclohexane

C12H16O2 — CID 5255405

IUPAC1,4-diethynyl-1,4-dimethoxycyclohexane
SMILESC#CC1(OC)CCC(C#C)(OC)CC1
InChIInChI=1S/C12H16O2/c1-5-11(13-3)7-9-12(6-2,14-4)10-8-11/h1-2H,7-10H2,3-4H3
InChIKeyOHNKTKROURPMKP-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.60
Rot. Bonds2

About 1,4-diethynyl-1,4-dimethoxycyclohexane

1,4-diethynyl-1,4-dimethoxycyclohexane (PubChem CID 5255405) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1,4-diethynyl-1,4-dimethoxycyclohexane.

Molecular Properties

Compound Name1,4-diethynyl-1,4-dimethoxycyclohexane
PubChem CID5255405
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1,4-diethynyl-1,4-dimethoxycyclohexane
SMILESC#CC1(OC)CCC(C#C)(OC)CC1
InChIInChI=1S/C12H16O2/c1-5-11(13-3)7-9-12(6-2,14-4)10-8-11/h1-2H,7-10H2,3-4H3
InChIKeyOHNKTKROURPMKP-UHFFFAOYSA-N
XLogP1.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethynyl-1,4-dimethoxycyclohexane?
The IUPAC name of 1,4-diethynyl-1,4-dimethoxycyclohexane (CID 5255405) is 1,4-diethynyl-1,4-dimethoxycyclohexane.
What is the SMILES notation for 1,4-diethynyl-1,4-dimethoxycyclohexane?
The canonical SMILES for 1,4-diethynyl-1,4-dimethoxycyclohexane is C#CC1(OC)CCC(C#C)(OC)CC1.
What is the InChIKey of 1,4-diethynyl-1,4-dimethoxycyclohexane?
The InChIKey is OHNKTKROURPMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-11(13-3)7-9-12(6-2,14-4)10-8-11/h1-2H,7-10H2,3-4H3.
What are the key properties of 1,4-diethynyl-1,4-dimethoxycyclohexane?
1,4-diethynyl-1,4-dimethoxycyclohexane has a molecular weight of 192.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethynyl-1,4-dimethoxycyclohexane is sourced from PubChem (CID 5255405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).