1,1-diethoxyhept-2-yn-4-ol

C11H20O3 — CID 102064408

IUPAC1,1-diethoxyhept-2-yn-4-ol
SMILESCCCC(O)C#CC(OCC)OCC
InChIInChI=1S/C11H20O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h10-12H,4-7H2,1-3H3
InChIKeyRGYUCYLKZOICPG-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.55
Rot. Bonds6

About 1,1-diethoxyhept-2-yn-4-ol

1,1-diethoxyhept-2-yn-4-ol (PubChem CID 102064408) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1,1-diethoxyhept-2-yn-4-ol.

Molecular Properties

Compound Name1,1-diethoxyhept-2-yn-4-ol
PubChem CID102064408
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1,1-diethoxyhept-2-yn-4-ol
SMILESCCCC(O)C#CC(OCC)OCC
InChIInChI=1S/C11H20O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h10-12H,4-7H2,1-3H3
InChIKeyRGYUCYLKZOICPG-UHFFFAOYSA-N
XLogP1.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyhept-2-yn-4-ol?
The IUPAC name of 1,1-diethoxyhept-2-yn-4-ol (CID 102064408) is 1,1-diethoxyhept-2-yn-4-ol.
What is the SMILES notation for 1,1-diethoxyhept-2-yn-4-ol?
The canonical SMILES for 1,1-diethoxyhept-2-yn-4-ol is CCCC(O)C#CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyhept-2-yn-4-ol?
The InChIKey is RGYUCYLKZOICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-7-10(12)8-9-11(13-5-2)14-6-3/h10-12H,4-7H2,1-3H3.
What are the key properties of 1,1-diethoxyhept-2-yn-4-ol?
1,1-diethoxyhept-2-yn-4-ol has a molecular weight of 200.28 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhept-2-yn-4-ol is sourced from PubChem (CID 102064408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).