3-methyl-1-prop-2-ynoxybutane

C8H14O — CID 87948706

IUPAC3-methyl-1-prop-2-ynoxybutane
SMILESC#CCOCCC(C)C
InChIInChI=1S/C8H14O/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3
InChIKeyJTZHNUOBOFKYHO-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.68
Rot. Bonds4

About 3-methyl-1-prop-2-ynoxybutane

3-methyl-1-prop-2-ynoxybutane (PubChem CID 87948706) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynoxybutane.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynoxybutane
PubChem CID87948706
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methyl-1-prop-2-ynoxybutane
SMILESC#CCOCCC(C)C
InChIInChI=1S/C8H14O/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3
InChIKeyJTZHNUOBOFKYHO-UHFFFAOYSA-N
XLogP1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-methyl-1-prop-2-ynoxybutane?
The IUPAC name of 3-methyl-1-prop-2-ynoxybutane (CID 87948706) is 3-methyl-1-prop-2-ynoxybutane.
What is the SMILES notation for 3-methyl-1-prop-2-ynoxybutane?
The canonical SMILES for 3-methyl-1-prop-2-ynoxybutane is C#CCOCCC(C)C.
What is the InChIKey of 3-methyl-1-prop-2-ynoxybutane?
The InChIKey is JTZHNUOBOFKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-9-7-5-8(2)3/h1,8H,5-7H2,2-3H3.
What are the key properties of 3-methyl-1-prop-2-ynoxybutane?
3-methyl-1-prop-2-ynoxybutane has a molecular weight of 126.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-prop-2-ynoxybutane is sourced from PubChem (CID 87948706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).