2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol

C12H22O3 — CID 175370185

IUPAC2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol
SMILESC#CC(C)OCC(CO)COC(C)CC
InChIInChI=1S/C12H22O3/c1-5-10(3)14-8-12(7-13)9-15-11(4)6-2/h1,10-13H,6-9H2,2-4H3
InChIKeyRGDOWRGDCSORES-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.45
Rot. Bonds8

About 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol

2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol (PubChem CID 175370185) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol
PubChem CID175370185
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol
SMILESC#CC(C)OCC(CO)COC(C)CC
InChIInChI=1S/C12H22O3/c1-5-10(3)14-8-12(7-13)9-15-11(4)6-2/h1,10-13H,6-9H2,2-4H3
InChIKeyRGDOWRGDCSORES-UHFFFAOYSA-N
XLogP1.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol?
The IUPAC name of 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol (CID 175370185) is 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol?
The canonical SMILES for 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol is C#CC(C)OCC(CO)COC(C)CC.
What is the InChIKey of 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol?
The InChIKey is RGDOWRGDCSORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(3)14-8-12(7-13)9-15-11(4)6-2/h1,10-13H,6-9H2,2-4H3.
What are the key properties of 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol?
2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol has a molecular weight of 214.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-3-but-3-yn-2-yloxypropan-1-ol is sourced from PubChem (CID 175370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).