5-methoxypent-1-en-4-yne

C6H8O — CID 12564140

IUPAC5-methoxypent-1-en-4-yne
SMILESC=CCC#COC
InChIInChI=1S/C6H8O/c1-3-4-5-6-7-2/h3H,1,4H2,2H3
InChIKeyZBACESUMPUFALU-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.17
Rot. Bonds1

About 5-methoxypent-1-en-4-yne

5-methoxypent-1-en-4-yne (PubChem CID 12564140) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 5-methoxypent-1-en-4-yne.

Molecular Properties

Compound Name5-methoxypent-1-en-4-yne
PubChem CID12564140
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name5-methoxypent-1-en-4-yne
SMILESC=CCC#COC
InChIInChI=1S/C6H8O/c1-3-4-5-6-7-2/h3H,1,4H2,2H3
InChIKeyZBACESUMPUFALU-UHFFFAOYSA-N
XLogP1.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxypent-1-en-4-yne?
The IUPAC name of 5-methoxypent-1-en-4-yne (CID 12564140) is 5-methoxypent-1-en-4-yne.
What is the SMILES notation for 5-methoxypent-1-en-4-yne?
The canonical SMILES for 5-methoxypent-1-en-4-yne is C=CCC#COC.
What is the InChIKey of 5-methoxypent-1-en-4-yne?
The InChIKey is ZBACESUMPUFALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-4-5-6-7-2/h3H,1,4H2,2H3.
What are the key properties of 5-methoxypent-1-en-4-yne?
5-methoxypent-1-en-4-yne has a molecular weight of 96.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxypent-1-en-4-yne is sourced from PubChem (CID 12564140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).