3-but-3-ynoxy-2-methylprop-1-ene

C8H12O — CID 125491557

IUPAC3-but-3-ynoxy-2-methylprop-1-ene
SMILESC#CCCOCC(=C)C
InChIInChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h1H,2,5-7H2,3H3
InChIKeyHESRSIFIUCUAHZ-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.60
Rot. Bonds4

About 3-but-3-ynoxy-2-methylprop-1-ene

3-but-3-ynoxy-2-methylprop-1-ene (PubChem CID 125491557) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-but-3-ynoxy-2-methylprop-1-ene.

Molecular Properties

Compound Name3-but-3-ynoxy-2-methylprop-1-ene
PubChem CID125491557
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-but-3-ynoxy-2-methylprop-1-ene
SMILESC#CCCOCC(=C)C
InChIInChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h1H,2,5-7H2,3H3
InChIKeyHESRSIFIUCUAHZ-UHFFFAOYSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-but-3-ynoxy-2-methylprop-1-ene?
The IUPAC name of 3-but-3-ynoxy-2-methylprop-1-ene (CID 125491557) is 3-but-3-ynoxy-2-methylprop-1-ene.
What is the SMILES notation for 3-but-3-ynoxy-2-methylprop-1-ene?
The canonical SMILES for 3-but-3-ynoxy-2-methylprop-1-ene is C#CCCOCC(=C)C.
What is the InChIKey of 3-but-3-ynoxy-2-methylprop-1-ene?
The InChIKey is HESRSIFIUCUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h1H,2,5-7H2,3H3.
What are the key properties of 3-but-3-ynoxy-2-methylprop-1-ene?
3-but-3-ynoxy-2-methylprop-1-ene has a molecular weight of 124.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynoxy-2-methylprop-1-ene is sourced from PubChem (CID 125491557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).