8-methoxyocta-1,6-diyne

C9H12O — CID 13448199

IUPAC8-methoxyocta-1,6-diyne
SMILESC#CCCCC#CCOC
InChIInChI=1S/C9H12O/c1-3-4-5-6-7-8-9-10-2/h1H,4-6,9H2,2H3
InChIKeyXISQIYAVNQTDFU-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.44
Rot. Bonds3

About 8-methoxyocta-1,6-diyne

8-methoxyocta-1,6-diyne (PubChem CID 13448199) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 8-methoxyocta-1,6-diyne.

Molecular Properties

Compound Name8-methoxyocta-1,6-diyne
PubChem CID13448199
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name8-methoxyocta-1,6-diyne
SMILESC#CCCCC#CCOC
InChIInChI=1S/C9H12O/c1-3-4-5-6-7-8-9-10-2/h1H,4-6,9H2,2H3
InChIKeyXISQIYAVNQTDFU-UHFFFAOYSA-N
XLogP1.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.44
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 8-methoxyocta-1,6-diyne?
The IUPAC name of 8-methoxyocta-1,6-diyne (CID 13448199) is 8-methoxyocta-1,6-diyne.
What is the SMILES notation for 8-methoxyocta-1,6-diyne?
The canonical SMILES for 8-methoxyocta-1,6-diyne is C#CCCCC#CCOC.
What is the InChIKey of 8-methoxyocta-1,6-diyne?
The InChIKey is XISQIYAVNQTDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-4-5-6-7-8-9-10-2/h1H,4-6,9H2,2H3.
What are the key properties of 8-methoxyocta-1,6-diyne?
8-methoxyocta-1,6-diyne has a molecular weight of 136.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxyocta-1,6-diyne is sourced from PubChem (CID 13448199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).