1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne

C14H12O4 — CID 71418791

IUPAC1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne
SMILESCOC#CC(C#COC)=C(C#COC)C#COC
InChIInChI=1S/C14H12O4/c1-15-9-5-13(6-10-16-2)14(7-11-17-3)8-12-18-4/h1-4H3
InChIKeyIYFHMTWRNYVZNQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.71
Rot. Bonds

About 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne

1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne (PubChem CID 71418791) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne.

Molecular Properties

Compound Name1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne
PubChem CID71418791
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne
SMILESCOC#CC(C#COC)=C(C#COC)C#COC
InChIInChI=1S/C14H12O4/c1-15-9-5-13(6-10-16-2)14(7-11-17-3)8-12-18-4/h1-4H3
InChIKeyIYFHMTWRNYVZNQ-UHFFFAOYSA-N
XLogP0.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne?
The IUPAC name of 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne (CID 71418791) is 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne.
What is the SMILES notation for 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne?
The canonical SMILES for 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne is COC#CC(C#COC)=C(C#COC)C#COC.
What is the InChIKey of 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne?
The InChIKey is IYFHMTWRNYVZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-15-9-5-13(6-10-16-2)14(7-11-17-3)8-12-18-4/h1-4H3.
What are the key properties of 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne?
1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne has a molecular weight of 244.25 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethoxy-3,4-bis(2-methoxyethynyl)hex-3-en-1,5-diyne is sourced from PubChem (CID 71418791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).