1,1-diethoxyhex-5-yn-3-ol

C10H18O3 — CID 15030846

IUPAC1,1-diethoxyhex-5-yn-3-ol
SMILESC#CCC(O)CC(OCC)OCC
InChIInChI=1S/C10H18O3/c1-4-7-9(11)8-10(12-5-2)13-6-3/h1,9-11H,5-8H2,2-3H3
InChIKeyZIUBHICXMXKVJK-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.16
Rot. Bonds7

About 1,1-diethoxyhex-5-yn-3-ol

1,1-diethoxyhex-5-yn-3-ol (PubChem CID 15030846) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1,1-diethoxyhex-5-yn-3-ol.

Molecular Properties

Compound Name1,1-diethoxyhex-5-yn-3-ol
PubChem CID15030846
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1,1-diethoxyhex-5-yn-3-ol
SMILESC#CCC(O)CC(OCC)OCC
InChIInChI=1S/C10H18O3/c1-4-7-9(11)8-10(12-5-2)13-6-3/h1,9-11H,5-8H2,2-3H3
InChIKeyZIUBHICXMXKVJK-UHFFFAOYSA-N
XLogP1.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.16
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-diethoxyhex-5-yn-3-ol?
The IUPAC name of 1,1-diethoxyhex-5-yn-3-ol (CID 15030846) is 1,1-diethoxyhex-5-yn-3-ol.
What is the SMILES notation for 1,1-diethoxyhex-5-yn-3-ol?
The canonical SMILES for 1,1-diethoxyhex-5-yn-3-ol is C#CCC(O)CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyhex-5-yn-3-ol?
The InChIKey is ZIUBHICXMXKVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-7-9(11)8-10(12-5-2)13-6-3/h1,9-11H,5-8H2,2-3H3.
What are the key properties of 1,1-diethoxyhex-5-yn-3-ol?
1,1-diethoxyhex-5-yn-3-ol has a molecular weight of 186.25 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhex-5-yn-3-ol is sourced from PubChem (CID 15030846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).