1-(2-methylprop-1-enoxy)but-2-yne

C8H12O — CID 125478522

IUPAC1-(2-methylprop-1-enoxy)but-2-yne
SMILESCC#CCOC=C(C)C
InChIInChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h7H,6H2,1-3H3
InChIKeyDGTKVJXGMACSHB-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.95
Rot. Bonds2

About 1-(2-methylprop-1-enoxy)but-2-yne

1-(2-methylprop-1-enoxy)but-2-yne (PubChem CID 125478522) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-(2-methylprop-1-enoxy)but-2-yne.

Molecular Properties

Compound Name1-(2-methylprop-1-enoxy)but-2-yne
PubChem CID125478522
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-(2-methylprop-1-enoxy)but-2-yne
SMILESCC#CCOC=C(C)C
InChIInChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h7H,6H2,1-3H3
InChIKeyDGTKVJXGMACSHB-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-1-enoxy)but-2-yne?
The IUPAC name of 1-(2-methylprop-1-enoxy)but-2-yne (CID 125478522) is 1-(2-methylprop-1-enoxy)but-2-yne.
What is the SMILES notation for 1-(2-methylprop-1-enoxy)but-2-yne?
The canonical SMILES for 1-(2-methylprop-1-enoxy)but-2-yne is CC#CCOC=C(C)C.
What is the InChIKey of 1-(2-methylprop-1-enoxy)but-2-yne?
The InChIKey is DGTKVJXGMACSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-6-9-7-8(2)3/h7H,6H2,1-3H3.
What are the key properties of 1-(2-methylprop-1-enoxy)but-2-yne?
1-(2-methylprop-1-enoxy)but-2-yne has a molecular weight of 124.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-1-enoxy)but-2-yne is sourced from PubChem (CID 125478522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).