3-methoxyoct-1-yne

C9H16O — CID 14691276

IUPAC3-methoxyoct-1-yne
SMILESC#CC(CCCCC)OC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h2,9H,4,6-8H2,1,3H3
InChIKeyNPOFUVNMSPOPDK-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds5

About 3-methoxyoct-1-yne

3-methoxyoct-1-yne (PubChem CID 14691276) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methoxyoct-1-yne.

Molecular Properties

Compound Name3-methoxyoct-1-yne
PubChem CID14691276
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methoxyoct-1-yne
SMILESC#CC(CCCCC)OC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h2,9H,4,6-8H2,1,3H3
InChIKeyNPOFUVNMSPOPDK-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyoct-1-yne?
The IUPAC name of 3-methoxyoct-1-yne (CID 14691276) is 3-methoxyoct-1-yne.
What is the SMILES notation for 3-methoxyoct-1-yne?
The canonical SMILES for 3-methoxyoct-1-yne is C#CC(CCCCC)OC.
What is the InChIKey of 3-methoxyoct-1-yne?
The InChIKey is NPOFUVNMSPOPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-8-9(5-2)10-3/h2,9H,4,6-8H2,1,3H3.
What are the key properties of 3-methoxyoct-1-yne?
3-methoxyoct-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyoct-1-yne is sourced from PubChem (CID 14691276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).