2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol

C9H16O4 — CID 89185718

IUPAC2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESC#CCCOCC(CO)(CO)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-13-8-9(5-10,6-11)7-12/h1,10-12H,3-8H2
InChIKeyIDAFUQYLJRLPRR-UHFFFAOYSA-N
MW188.22 g/mol
LogP-1.01
Rot. Bonds7

About 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol

2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 89185718) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID89185718
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESC#CCCOCC(CO)(CO)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-13-8-9(5-10,6-11)7-12/h1,10-12H,3-8H2
InChIKeyIDAFUQYLJRLPRR-UHFFFAOYSA-N
XLogP-1.01
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol (CID 89185718) is 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol is C#CCCOCC(CO)(CO)CO.
What is the InChIKey of 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is IDAFUQYLJRLPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-4-13-8-9(5-10,6-11)7-12/h1,10-12H,3-8H2.
What are the key properties of 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 188.22 g/mol, XLogP of -1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 89185718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).