4,4-bis(methoxymethyl)hepta-1,6-diyne

C11H16O2 — CID 11571902

IUPAC4,4-bis(methoxymethyl)hepta-1,6-diyne
SMILESC#CCC(CC#C)(COC)COC
InChIInChI=1S/C11H16O2/c1-5-7-11(8-6-2,9-12-3)10-13-4/h1-2H,7-10H2,3-4H3
InChIKeyYWZPUXQOPHLERV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.31
Rot. Bonds6

About 4,4-bis(methoxymethyl)hepta-1,6-diyne

4,4-bis(methoxymethyl)hepta-1,6-diyne (PubChem CID 11571902) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4-bis(methoxymethyl)hepta-1,6-diyne.

Molecular Properties

Compound Name4,4-bis(methoxymethyl)hepta-1,6-diyne
PubChem CID11571902
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4-bis(methoxymethyl)hepta-1,6-diyne
SMILESC#CCC(CC#C)(COC)COC
InChIInChI=1S/C11H16O2/c1-5-7-11(8-6-2,9-12-3)10-13-4/h1-2H,7-10H2,3-4H3
InChIKeyYWZPUXQOPHLERV-UHFFFAOYSA-N
XLogP1.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4-bis(methoxymethyl)hepta-1,6-diyne?
The IUPAC name of 4,4-bis(methoxymethyl)hepta-1,6-diyne (CID 11571902) is 4,4-bis(methoxymethyl)hepta-1,6-diyne.
What is the SMILES notation for 4,4-bis(methoxymethyl)hepta-1,6-diyne?
The canonical SMILES for 4,4-bis(methoxymethyl)hepta-1,6-diyne is C#CCC(CC#C)(COC)COC.
What is the InChIKey of 4,4-bis(methoxymethyl)hepta-1,6-diyne?
The InChIKey is YWZPUXQOPHLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-11(8-6-2,9-12-3)10-13-4/h1-2H,7-10H2,3-4H3.
What are the key properties of 4,4-bis(methoxymethyl)hepta-1,6-diyne?
4,4-bis(methoxymethyl)hepta-1,6-diyne has a molecular weight of 180.25 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methoxymethyl)hepta-1,6-diyne is sourced from PubChem (CID 11571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).