3-methyl-3-propoxybut-1-yne

C8H14O — CID 550032

IUPAC3-methyl-3-propoxybut-1-yne
SMILESC#CC(C)(C)OCCC
InChIInChI=1S/C8H14O/c1-5-7-9-8(3,4)6-2/h2H,5,7H2,1,3-4H3
InChIKeyADKNQGAZIQZFQV-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.82
Rot. Bonds3

About 3-methyl-3-propoxybut-1-yne

3-methyl-3-propoxybut-1-yne (PubChem CID 550032) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methyl-3-propoxybut-1-yne.

Molecular Properties

Compound Name3-methyl-3-propoxybut-1-yne
PubChem CID550032
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methyl-3-propoxybut-1-yne
SMILESC#CC(C)(C)OCCC
InChIInChI=1S/C8H14O/c1-5-7-9-8(3,4)6-2/h2H,5,7H2,1,3-4H3
InChIKeyADKNQGAZIQZFQV-UHFFFAOYSA-N
XLogP1.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.82
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-(Tert-butoxy)prop-1-yne
CID 7172302
tert-Butyl 1-methyl-2-propynyl ether
CID 4418415
3-Methoxy-3-methylbut-1-yne
CID 4913256
3-Ethoxy-3-ethylpent-1-yne
CID 558202
3-Ethoxy-3-methyl-1-butyne
CID 24426
1-Butyne, 4-(1,1-dimethylethoxy)-
CID 11029853
3-Methyl-4-(propan-2-yloxy)but-1-yne
CID 145869409
5-Prop-2-ynoxypent-2-yne
CID 14526705
Dimethylpropargyl ether
CID 19695011
3-But-3-yn-2-yloxybut-1-yne
CID 54560193
5-[(2-Methylpropan-2-yl)oxy]pent-2-yne
CID 57887491
1-[(2-Methylpropan-2-yl)oxy]hex-3-yne
CID 85975129

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propoxybut-1-yne?
The IUPAC name of 3-methyl-3-propoxybut-1-yne (CID 550032) is 3-methyl-3-propoxybut-1-yne.
What is the SMILES notation for 3-methyl-3-propoxybut-1-yne?
The canonical SMILES for 3-methyl-3-propoxybut-1-yne is C#CC(C)(C)OCCC.
What is the InChIKey of 3-methyl-3-propoxybut-1-yne?
The InChIKey is ADKNQGAZIQZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-5-7-9-8(3,4)6-2/h2H,5,7H2,1,3-4H3.
What are the key properties of 3-methyl-3-propoxybut-1-yne?
3-methyl-3-propoxybut-1-yne has a molecular weight of 126.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propoxybut-1-yne is sourced from PubChem (CID 550032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).