5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol

C12H20O3 — CID 11127582

IUPAC5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol
SMILESC=CCC(CC#CCO)(COC)COC
InChIInChI=1S/C12H20O3/c1-4-7-12(10-14-2,11-15-3)8-5-6-9-13/h4,13H,1,7-11H2,2-3H3
InChIKeyPQDKVDWOKITMLY-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.23
Rot. Bonds7

About 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol

5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol (PubChem CID 11127582) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol.

Molecular Properties

Compound Name5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol
PubChem CID11127582
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol
SMILESC=CCC(CC#CCO)(COC)COC
InChIInChI=1S/C12H20O3/c1-4-7-12(10-14-2,11-15-3)8-5-6-9-13/h4,13H,1,7-11H2,2-3H3
InChIKeyPQDKVDWOKITMLY-UHFFFAOYSA-N
XLogP1.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis(hydroxymethyl)-1,6-heptadiene
CID 13157912
4,4-Bis(methoxymethyl)-1,6-heptadiene
CID 11074076
2-Prop-2-enyl-2-prop-2-ynylpropane-1,3-diol
CID 85548660
1-Methoxy-5,5-dimethyloct-7-en-2-yn-4-ol
CID 14271068
4,4-Bis(methoxymethyl)hept-1-en-6-yne
CID 85821449
4,4-Bis(methoxymethyl)oct-1-en-6-yne
CID 101229212
2-Ethyl-2-(prop-2-en-1-yl)propane-1,3-diol
CID 21324160
2,2-Bis(prop-2-enyl)propane-1,3-diol;ethanol
CID 88108628
4,4-Dimethylhex-1-ene;propane-1,3-diol
CID 175263983
6,6-Dimethylnon-8-en-3-yne-1,5-diol
CID 11084520
5,5-Dimethyloct-7-en-2-yne-1,4-diol
CID 11745031
4,4,9,9-Tetrakis(methoxymethyl)tridec-1-en-6,11-diyne
CID 12128827

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol?
The IUPAC name of 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol (CID 11127582) is 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol.
What is the SMILES notation for 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol?
The canonical SMILES for 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol is C=CCC(CC#CCO)(COC)COC.
What is the InChIKey of 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol?
The InChIKey is PQDKVDWOKITMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-7-12(10-14-2,11-15-3)8-5-6-9-13/h4,13H,1,7-11H2,2-3H3.
What are the key properties of 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol?
5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol has a molecular weight of 212.29 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(methoxymethyl)oct-7-en-2-yn-1-ol is sourced from PubChem (CID 11127582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).