1,8-dimethoxyocta-2,6-diyne

C10H14O2 — CID 12635231

IUPAC1,8-dimethoxyocta-2,6-diyne
SMILESCOCC#CCCC#CCOC
InChIInChI=1S/C10H14O2/c1-11-9-7-5-3-4-6-8-10-12-2/h3-4,9-10H2,1-2H3
InChIKeyGXJWHJCCVWBPLQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.07
Rot. Bonds3

About 1,8-dimethoxyocta-2,6-diyne

1,8-dimethoxyocta-2,6-diyne (PubChem CID 12635231) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,8-dimethoxyocta-2,6-diyne.

Molecular Properties

Compound Name1,8-dimethoxyocta-2,6-diyne
PubChem CID12635231
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1,8-dimethoxyocta-2,6-diyne
SMILESCOCC#CCCC#CCOC
InChIInChI=1S/C10H14O2/c1-11-9-7-5-3-4-6-8-10-12-2/h3-4,9-10H2,1-2H3
InChIKeyGXJWHJCCVWBPLQ-UHFFFAOYSA-N
XLogP1.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,8-dimethoxyocta-2,6-diyne?
The IUPAC name of 1,8-dimethoxyocta-2,6-diyne (CID 12635231) is 1,8-dimethoxyocta-2,6-diyne.
What is the SMILES notation for 1,8-dimethoxyocta-2,6-diyne?
The canonical SMILES for 1,8-dimethoxyocta-2,6-diyne is COCC#CCCC#CCOC.
What is the InChIKey of 1,8-dimethoxyocta-2,6-diyne?
The InChIKey is GXJWHJCCVWBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-11-9-7-5-3-4-6-8-10-12-2/h3-4,9-10H2,1-2H3.
What are the key properties of 1,8-dimethoxyocta-2,6-diyne?
1,8-dimethoxyocta-2,6-diyne has a molecular weight of 166.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxyocta-2,6-diyne is sourced from PubChem (CID 12635231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).