1-ethynoxy-1-methylcyclohexane

C9H14O — CID 101475635

IUPAC1-ethynoxy-1-methylcyclohexane
SMILESC#COC1(C)CCCCC1
InChIInChI=1S/C9H14O/c1-3-10-9(2)7-5-4-6-8-9/h1H,4-8H2,2H3
InChIKeyBSSKEVYXYWGOCL-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds1

About 1-ethynoxy-1-methylcyclohexane

1-ethynoxy-1-methylcyclohexane (PubChem CID 101475635) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-ethynoxy-1-methylcyclohexane.

Molecular Properties

Compound Name1-ethynoxy-1-methylcyclohexane
PubChem CID101475635
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-ethynoxy-1-methylcyclohexane
SMILESC#COC1(C)CCCCC1
InChIInChI=1S/C9H14O/c1-3-10-9(2)7-5-4-6-8-9/h1H,4-8H2,2H3
InChIKeyBSSKEVYXYWGOCL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethynoxy-1-methylcyclohexane?
The IUPAC name of 1-ethynoxy-1-methylcyclohexane (CID 101475635) is 1-ethynoxy-1-methylcyclohexane.
What is the SMILES notation for 1-ethynoxy-1-methylcyclohexane?
The canonical SMILES for 1-ethynoxy-1-methylcyclohexane is C#COC1(C)CCCCC1.
What is the InChIKey of 1-ethynoxy-1-methylcyclohexane?
The InChIKey is BSSKEVYXYWGOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-3-10-9(2)7-5-4-6-8-9/h1H,4-8H2,2H3.
What are the key properties of 1-ethynoxy-1-methylcyclohexane?
1-ethynoxy-1-methylcyclohexane has a molecular weight of 138.21 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynoxy-1-methylcyclohexane is sourced from PubChem (CID 101475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).