3-methyl-3-prop-1-en-2-yloxybut-1-yne

C8H12O — CID 126711002

IUPAC3-methyl-3-prop-1-en-2-yloxybut-1-yne
SMILESC#CC(C)(C)OC(=C)C
InChIInChI=1S/C8H12O/c1-6-8(4,5)9-7(2)3/h1H,2H2,3-5H3
InChIKeyGTVVRURGUBDTHI-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.95
Rot. Bonds2

About 3-methyl-3-prop-1-en-2-yloxybut-1-yne

3-methyl-3-prop-1-en-2-yloxybut-1-yne (PubChem CID 126711002) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-methyl-3-prop-1-en-2-yloxybut-1-yne.

Molecular Properties

Compound Name3-methyl-3-prop-1-en-2-yloxybut-1-yne
PubChem CID126711002
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-methyl-3-prop-1-en-2-yloxybut-1-yne
SMILESC#CC(C)(C)OC(=C)C
InChIInChI=1S/C8H12O/c1-6-8(4,5)9-7(2)3/h1H,2H2,3-5H3
InChIKeyGTVVRURGUBDTHI-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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-1-en-2-yloxybut-1-yne?
The IUPAC name of 3-methyl-3-prop-1-en-2-yloxybut-1-yne (CID 126711002) is 3-methyl-3-prop-1-en-2-yloxybut-1-yne.
What is the SMILES notation for 3-methyl-3-prop-1-en-2-yloxybut-1-yne?
The canonical SMILES for 3-methyl-3-prop-1-en-2-yloxybut-1-yne is C#CC(C)(C)OC(=C)C.
What is the InChIKey of 3-methyl-3-prop-1-en-2-yloxybut-1-yne?
The InChIKey is GTVVRURGUBDTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-6-8(4,5)9-7(2)3/h1H,2H2,3-5H3.
What are the key properties of 3-methyl-3-prop-1-en-2-yloxybut-1-yne?
3-methyl-3-prop-1-en-2-yloxybut-1-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 3-methyl-3-prop-1-en-2-yloxybut-1-yne is sourced from PubChem (CID 126711002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).