3-ethoxy-3-ethyloct-7-yn-4-ol

C12H22O2 — CID 116752445

IUPAC3-ethoxy-3-ethyloct-7-yn-4-ol
SMILESC#CCCC(O)C(CC)(CC)OCC
InChIInChI=1S/C12H22O2/c1-5-9-10-11(13)12(6-2,7-3)14-8-4/h1,11,13H,6-10H2,2-4H3
InChIKeyWJQWXJJSRYBRJP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.36
Rot. Bonds7

About 3-ethoxy-3-ethyloct-7-yn-4-ol

3-ethoxy-3-ethyloct-7-yn-4-ol (PubChem CID 116752445) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethoxy-3-ethyloct-7-yn-4-ol.

Molecular Properties

Compound Name3-ethoxy-3-ethyloct-7-yn-4-ol
PubChem CID116752445
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethoxy-3-ethyloct-7-yn-4-ol
SMILESC#CCCC(O)C(CC)(CC)OCC
InChIInChI=1S/C12H22O2/c1-5-9-10-11(13)12(6-2,7-3)14-8-4/h1,11,13H,6-10H2,2-4H3
InChIKeyWJQWXJJSRYBRJP-UHFFFAOYSA-N
XLogP2.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-3-ethyloct-7-yn-4-yl)hydrazine
CID 105275085
2-methoxy-2-methylhept-6-yn-3-ol
CID 79197065
3-methyloct-7-yne-3,4-diol
CID 103448564
5-ethoxy-5-ethyl-1-methoxyheptan-4-ol
CID 114855109
3-ethoxy-3-ethyl-N-methylnon-8-yn-4-amine
CID 116759920
3,3-dimethylnon-8-yn-4-ol
CID 115831812
3-ethoxy-3-ethyl-6-methylnonan-4-ol
CID 116752611
3-methyl-3-piperidin-1-yloct-7-yn-4-ol
CID 79065810
(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium
CID 18678106
(3-ethoxy-3-methyloct-7-yn-4-yl)hydrazine
CID 105274762
dodec-1-yne-5,8-diol
CID 87593549
4-ethoxy-4-ethyl-1-thiophen-2-ylhexan-3-ol
CID 116752420

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-ethyloct-7-yn-4-ol?
The IUPAC name of 3-ethoxy-3-ethyloct-7-yn-4-ol (CID 116752445) is 3-ethoxy-3-ethyloct-7-yn-4-ol.
What is the SMILES notation for 3-ethoxy-3-ethyloct-7-yn-4-ol?
The canonical SMILES for 3-ethoxy-3-ethyloct-7-yn-4-ol is C#CCCC(O)C(CC)(CC)OCC.
What is the InChIKey of 3-ethoxy-3-ethyloct-7-yn-4-ol?
The InChIKey is WJQWXJJSRYBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-9-10-11(13)12(6-2,7-3)14-8-4/h1,11,13H,6-10H2,2-4H3.
What are the key properties of 3-ethoxy-3-ethyloct-7-yn-4-ol?
3-ethoxy-3-ethyloct-7-yn-4-ol has a molecular weight of 198.31 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-ethyloct-7-yn-4-ol is sourced from PubChem (CID 116752445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).