1-ethynyl-1-methoxycyclohexane

C9H14O — CID 565190

IUPAC1-ethynyl-1-methoxycyclohexane
SMILESC#CC1(OC)CCCCC1
InChIInChI=1S/C9H14O/c1-3-9(10-2)7-5-4-6-8-9/h1H,4-8H2,2H3
InChIKeyXIAIXPAXBPDAQZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.97
Rot. Bonds1

About 1-ethynyl-1-methoxycyclohexane

1-ethynyl-1-methoxycyclohexane (PubChem CID 565190) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-ethynyl-1-methoxycyclohexane.

Molecular Properties

Compound Name1-ethynyl-1-methoxycyclohexane
PubChem CID565190
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-ethynyl-1-methoxycyclohexane
SMILESC#CC1(OC)CCCCC1
InChIInChI=1S/C9H14O/c1-3-9(10-2)7-5-4-6-8-9/h1H,4-8H2,2H3
InChIKeyXIAIXPAXBPDAQZ-UHFFFAOYSA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexane, 1-ethynyl-4-methoxy-, trans-
CID 54377208
1-Methoxy-1-methylcyclohexane
CID 13111011
1-Methoxy-1-prop-2-ynylcyclohexane
CID 135084605
1-Ethynoxy-1-methylcyclohexane
CID 101475635
1-Ethynyl-4,4-difluoro-1-methoxycyclohexane
CID 165949171
Trimethyl-[1-(2-trimethylstannylethynyl)cyclohexyl]oxystannane
CID 21725756
1-Ethynyl-1-propoxycyclohexane
CID 11480654
1-Ethynyl-1-[(prop-2-yn-1-yl)oxy]cyclohexane
CID 13794498
4-Ethynyl-4-methoxyheptane
CID 85737303
CID 90731653
CID 90731653
6-Methoxy-4,6-dimethyloct-1-yne
CID 123603818
1-Ethynyl-1-ethynylperoxycyclohexane
CID 141487358

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-methoxycyclohexane?
The IUPAC name of 1-ethynyl-1-methoxycyclohexane (CID 565190) is 1-ethynyl-1-methoxycyclohexane.
What is the SMILES notation for 1-ethynyl-1-methoxycyclohexane?
The canonical SMILES for 1-ethynyl-1-methoxycyclohexane is C#CC1(OC)CCCCC1.
What is the InChIKey of 1-ethynyl-1-methoxycyclohexane?
The InChIKey is XIAIXPAXBPDAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-3-9(10-2)7-5-4-6-8-9/h1H,4-8H2,2H3.
What are the key properties of 1-ethynyl-1-methoxycyclohexane?
1-ethynyl-1-methoxycyclohexane has a molecular weight of 138.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-methoxycyclohexane is sourced from PubChem (CID 565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).