3-methyl-1-propan-2-yloxybut-1-yne

C8H14O — CID 134922636

IUPAC3-methyl-1-propan-2-yloxybut-1-yne
SMILESCC(C)C#COC(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-6-9-8(3)4/h7-8H,1-4H3
InChIKeyRJJQREAAYIMKRB-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.03
Rot. Bonds1

About 3-methyl-1-propan-2-yloxybut-1-yne

3-methyl-1-propan-2-yloxybut-1-yne (PubChem CID 134922636) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yloxybut-1-yne.

Molecular Properties

Compound Name3-methyl-1-propan-2-yloxybut-1-yne
PubChem CID134922636
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methyl-1-propan-2-yloxybut-1-yne
SMILESCC(C)C#COC(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-6-9-8(3)4/h7-8H,1-4H3
InChIKeyRJJQREAAYIMKRB-UHFFFAOYSA-N
XLogP2.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.03
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-Methyl-4-(propan-2-yloxy)but-1-yne
CID 145869409
1-Butyne, 1-ethoxy-3-methyl-
CID 11029794
4-Methoxypent-2-yne
CID 54545615
1-Ethoxy-3-methylpentyne
CID 23268684
1-Propan-2-yloxybut-1-yne
CID 134987854
4-Methoxy-5-methylhex-2-yne
CID 13766336
4-Ethoxy-3-methylpent-1-yne
CID 18551921
9-Butan-2-yloxynona-2,4,6-triyne
CID 18717469
1-Propan-2-yloxypent-2-yne
CID 20782639
1-Methoxy-4-methylpent-2-yne
CID 20823772
(+)-2-Pentynyloxy-3-butyne
CID 57202524
1-Ethoxy-4-methylpent-2-yne
CID 57470528

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yloxybut-1-yne?
The IUPAC name of 3-methyl-1-propan-2-yloxybut-1-yne (CID 134922636) is 3-methyl-1-propan-2-yloxybut-1-yne.
What is the SMILES notation for 3-methyl-1-propan-2-yloxybut-1-yne?
The canonical SMILES for 3-methyl-1-propan-2-yloxybut-1-yne is CC(C)C#COC(C)C.
What is the InChIKey of 3-methyl-1-propan-2-yloxybut-1-yne?
The InChIKey is RJJQREAAYIMKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)5-6-9-8(3)4/h7-8H,1-4H3.
What are the key properties of 3-methyl-1-propan-2-yloxybut-1-yne?
3-methyl-1-propan-2-yloxybut-1-yne has a molecular weight of 126.20 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yloxybut-1-yne is sourced from PubChem (CID 134922636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).