3-methoxypenta-1,2-dien-4-yne

C6H6O — CID 102584050

IUPAC3-methoxypenta-1,2-dien-4-yne
SMILESC#CC(=C=C)OC
InChIInChI=1S/C6H6O/c1-4-6(5-2)7-3/h1H,2H2,3H3
InChIKeyDDMCVMADRDJKKL-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.93
Rot. Bonds1

About 3-methoxypenta-1,2-dien-4-yne

3-methoxypenta-1,2-dien-4-yne (PubChem CID 102584050) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is 3-methoxypenta-1,2-dien-4-yne.

Molecular Properties

Compound Name3-methoxypenta-1,2-dien-4-yne
PubChem CID102584050
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Name3-methoxypenta-1,2-dien-4-yne
SMILESC#CC(=C=C)OC
InChIInChI=1S/C6H6O/c1-4-6(5-2)7-3/h1H,2H2,3H3
InChIKeyDDMCVMADRDJKKL-UHFFFAOYSA-N
XLogP0.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypenta-1,2-dien-4-yne?
The IUPAC name of 3-methoxypenta-1,2-dien-4-yne (CID 102584050) is 3-methoxypenta-1,2-dien-4-yne.
What is the SMILES notation for 3-methoxypenta-1,2-dien-4-yne?
The canonical SMILES for 3-methoxypenta-1,2-dien-4-yne is C#CC(=C=C)OC.
What is the InChIKey of 3-methoxypenta-1,2-dien-4-yne?
The InChIKey is DDMCVMADRDJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-4-6(5-2)7-3/h1H,2H2,3H3.
What are the key properties of 3-methoxypenta-1,2-dien-4-yne?
3-methoxypenta-1,2-dien-4-yne has a molecular weight of 94.11 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypenta-1,2-dien-4-yne is sourced from PubChem (CID 102584050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).