4,4-bis(methoxymethyl)oct-1-en-6-yne

C12H20O2 — CID 101229212

IUPAC4,4-bis(methoxymethyl)oct-1-en-6-yne
SMILESC=CCC(CC#CC)(COC)COC
InChIInChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h6H,2,8-11H2,1,3-4H3
InChIKeyWNILJNGQXZJZEO-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.26
Rot. Bonds7

About 4,4-bis(methoxymethyl)oct-1-en-6-yne

4,4-bis(methoxymethyl)oct-1-en-6-yne (PubChem CID 101229212) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4,4-bis(methoxymethyl)oct-1-en-6-yne.

Molecular Properties

Compound Name4,4-bis(methoxymethyl)oct-1-en-6-yne
PubChem CID101229212
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4,4-bis(methoxymethyl)oct-1-en-6-yne
SMILESC=CCC(CC#CC)(COC)COC
InChIInChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h6H,2,8-11H2,1,3-4H3
InChIKeyWNILJNGQXZJZEO-UHFFFAOYSA-N
XLogP2.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(methoxymethyl)-1,6-heptadiene
CID 11074076
4,4-Bis(ethoxymethyl)-1,6-heptadiene
CID 102449668
4,4-Bis(methoxymethyl)-5-methylhex-1-ene
CID 138966360
4,4,9,9-Tetrakis(methoxymethyl)dodec-1-en-6,11-diyne
CID 85771270
4,4-Bis(methoxymethyl)hept-1-en-6-yne
CID 85821449
4,4-Bis(methoxymethyl)-8-methylnona-6,7-dien-1-yne
CID 12104344
5-Methoxy-4-(methoxymethyl)-4-methylpent-1-ene
CID 10855749
4-(Methoxymethyl)-4-prop-2-enylhepta-1,6-diene
CID 164754122
4-(2-Ethoxyethynyl)-4-ethyl-2-methylhepta-1,6-diene
CID 168745587
4,4-Bis(methoxymethyl)hept-1-ene
CID 176894764
7,7-Bis(methoxymethyl)-2-methyldec-9-en-4-yn-3-one
CID 11043250
5,5-Bis(methoxymethyl)oct-7-en-2-yn-1-ol
CID 11127582

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methoxymethyl)oct-1-en-6-yne?
The IUPAC name of 4,4-bis(methoxymethyl)oct-1-en-6-yne (CID 101229212) is 4,4-bis(methoxymethyl)oct-1-en-6-yne.
What is the SMILES notation for 4,4-bis(methoxymethyl)oct-1-en-6-yne?
The canonical SMILES for 4,4-bis(methoxymethyl)oct-1-en-6-yne is C=CCC(CC#CC)(COC)COC.
What is the InChIKey of 4,4-bis(methoxymethyl)oct-1-en-6-yne?
The InChIKey is WNILJNGQXZJZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h6H,2,8-11H2,1,3-4H3.
What are the key properties of 4,4-bis(methoxymethyl)oct-1-en-6-yne?
4,4-bis(methoxymethyl)oct-1-en-6-yne has a molecular weight of 196.29 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methoxymethyl)oct-1-en-6-yne is sourced from PubChem (CID 101229212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).