3-methyl-3-prop-2-ynoxybut-1-yne

C8H10O — CID 12813397

IUPAC3-methyl-3-prop-2-ynoxybut-1-yne
SMILESC#CCOC(C)(C)C#C
InChIInChI=1S/C8H10O/c1-5-7-9-8(3,4)6-2/h1-2H,7H2,3-4H3
InChIKeyXRYQWQTVQKGFLV-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.05
Rot. Bonds2

About 3-methyl-3-prop-2-ynoxybut-1-yne

3-methyl-3-prop-2-ynoxybut-1-yne (PubChem CID 12813397) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-methyl-3-prop-2-ynoxybut-1-yne.

Molecular Properties

Compound Name3-methyl-3-prop-2-ynoxybut-1-yne
PubChem CID12813397
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name3-methyl-3-prop-2-ynoxybut-1-yne
SMILESC#CCOC(C)(C)C#C
InChIInChI=1S/C8H10O/c1-5-7-9-8(3,4)6-2/h1-2H,7H2,3-4H3
InChIKeyXRYQWQTVQKGFLV-UHFFFAOYSA-N
XLogP1.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-iodoethoxy)-3-methylbut-1-yne
CID 102386751
dimethyl-(2-methylbut-3-yn-2-yloxy)-(2-methylbut-3-yn-2-yloxymethyl)silane
CID 175388588
2-(2-methylbut-3-yn-2-yloxy)acetate
CID 23497494
2-methyl-2-(prop-2-ynoxymethoxy)propane
CID 154594071
3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
CID 175801605
5-(2-prop-2-ynoxypropan-2-yl)pyrimidine
CID 14434912
3-(111C)methoxyprop-1-yne
CID 58004452
2-methyl-1,3-bis[2-(2-prop-2-ynoxyethoxy)ethoxy]-2-[2-(2-prop-2-ynoxyethoxy)ethoxymethyl]propane
CID 25199391
[dimethoxy(2-methylbut-3-yn-2-yloxy)silyl]methyl-dimethoxy-(2-methylbut-3-yn-2-yloxy)silane
CID 176819381
dihydroxy-bis[(2-methylpropan-2-yl)oxy]-prop-2-ynoxy-λ5-phosphane
CID 141309691
2-(2-methylbut-3-yn-2-ylperoxy)ethanol
CID 165349923
2-methylbut-3-yn-2-yl prop-2-enyl carbonate
CID 23169803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-prop-2-ynoxybut-1-yne?
The IUPAC name of 3-methyl-3-prop-2-ynoxybut-1-yne (CID 12813397) is 3-methyl-3-prop-2-ynoxybut-1-yne.
What is the SMILES notation for 3-methyl-3-prop-2-ynoxybut-1-yne?
The canonical SMILES for 3-methyl-3-prop-2-ynoxybut-1-yne is C#CCOC(C)(C)C#C.
What is the InChIKey of 3-methyl-3-prop-2-ynoxybut-1-yne?
The InChIKey is XRYQWQTVQKGFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-5-7-9-8(3,4)6-2/h1-2H,7H2,3-4H3.
What are the key properties of 3-methyl-3-prop-2-ynoxybut-1-yne?
3-methyl-3-prop-2-ynoxybut-1-yne has a molecular weight of 122.17 g/mol, XLogP of 1.05, 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-2-ynoxybut-1-yne is sourced from PubChem (CID 12813397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).