1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane

C15H24O3 — CID 118372629

IUPAC1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane
SMILESC#CCCOCC(CC)(COC)COCCC#C
InChIInChI=1S/C15H24O3/c1-5-8-10-17-13-15(7-3,12-16-4)14-18-11-9-6-2/h1-2H,7-14H2,3-4H3
InChIKeyXIAHTVBJCBATRB-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.11
Rot. Bonds11

About 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane

1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane (PubChem CID 118372629) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane.

Molecular Properties

Compound Name1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane
PubChem CID118372629
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane
SMILESC#CCCOCC(CC)(COC)COCCC#C
InChIInChI=1S/C15H24O3/c1-5-8-10-17-13-15(7-3,12-16-4)14-18-11-9-6-2/h1-2H,7-14H2,3-4H3
InChIKeyXIAHTVBJCBATRB-UHFFFAOYSA-N
XLogP2.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane?
The IUPAC name of 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane (CID 118372629) is 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane.
What is the SMILES notation for 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane?
The canonical SMILES for 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane is C#CCCOCC(CC)(COC)COCCC#C.
What is the InChIKey of 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane?
The InChIKey is XIAHTVBJCBATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-8-10-17-13-15(7-3,12-16-4)14-18-11-9-6-2/h1-2H,7-14H2,3-4H3.
What are the key properties of 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane?
1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane has a molecular weight of 252.35 g/mol, XLogP of 2.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-2-(but-3-ynoxymethyl)-2-(methoxymethyl)butane is sourced from PubChem (CID 118372629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).