5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol

C9H16O3 — CID 10986738

IUPAC5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol
SMILESCCOC#CC(O)C(C)(C)CO
InChIInChI=1S/C9H16O3/c1-4-12-6-5-8(11)9(2,3)7-10/h8,10-11H,4,7H2,1-3H3
InChIKeyYMBOTURNJAITOU-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.36
Rot. Bonds3

About 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol

5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol (PubChem CID 10986738) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol.

Molecular Properties

Compound Name5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol
PubChem CID10986738
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol
SMILESCCOC#CC(O)C(C)(C)CO
InChIInChI=1S/C9H16O3/c1-4-12-6-5-8(11)9(2,3)7-10/h8,10-11H,4,7H2,1-3H3
InChIKeyYMBOTURNJAITOU-UHFFFAOYSA-N
XLogP0.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
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 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol?
The IUPAC name of 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol (CID 10986738) is 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol.
What is the SMILES notation for 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol?
The canonical SMILES for 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol is CCOC#CC(O)C(C)(C)CO.
What is the InChIKey of 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol?
The InChIKey is YMBOTURNJAITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-6-5-8(11)9(2,3)7-10/h8,10-11H,4,7H2,1-3H3.
What are the key properties of 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol?
5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol has a molecular weight of 172.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2,2-dimethylpent-4-yne-1,3-diol is sourced from PubChem (CID 10986738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).