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

C12H20O2 — CID 101031936

IUPAC(E)-4,4-bis(methoxymethyl)oct-6-en-1-yne
SMILESC#CCC(C/C=C/C)(COC)COC
InChIInChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h2,5,7H,8-11H2,1,3-4H3/b7-5+
InChIKeyWVVPSQLQOALYLC-FNORWQNLSA-N
MW196.29 g/mol
LogP2.26
Rot. Bonds7

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

(E)-4,4-bis(methoxymethyl)oct-6-en-1-yne (PubChem CID 101031936) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne.

Molecular Properties

Compound Name(E)-4,4-bis(methoxymethyl)oct-6-en-1-yne
PubChem CID101031936
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-4,4-bis(methoxymethyl)oct-6-en-1-yne
SMILESC#CCC(C/C=C/C)(COC)COC
InChIInChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h2,5,7H,8-11H2,1,3-4H3/b7-5+
InChIKeyWVVPSQLQOALYLC-FNORWQNLSA-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'}

Analyze (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(3-Methylbut-2-en-1-yl)-2-(prop-2-yn-1-yl)propane-1,3-diol
CID 86063446
4,4-Bis(methoxymethyl)oct-1-en-6-yne
CID 101229212
4,4-Bis(methoxymethyl)-8-methylnona-6,7-dien-1-yne
CID 12104344
5,5-Bis(methoxymethyl)-2,8-dimethylnona-2,7-diene
CID 19985381
(E)-5-ethyl-5-(methoxymethyl)hept-2-ene
CID 89190135
(E)-6-(methoxymethyl)-6-methyloct-3-ene
CID 91534802
4,4-Bis(propoxymethyl)cyclopentene
CID 121325772
4-(Butoxymethyl)-4-methylhept-1-en-6-yne
CID 71392610
(6Z)-4,4-bis(methoxymethyl)nona-1,6-diene
CID 101031970
[(E)-2-(acetyloxymethyl)-2-prop-2-ynylhex-4-enyl] acetate
CID 101273593

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne?
The IUPAC name of (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne (CID 101031936) is (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne.
What is the SMILES notation for (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne?
The canonical SMILES for (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne is C#CCC(C/C=C/C)(COC)COC.
What is the InChIKey of (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne?
The InChIKey is WVVPSQLQOALYLC-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-9-12(8-6-2,10-13-3)11-14-4/h2,5,7H,8-11H2,1,3-4H3/b7-5+.
What are the key properties of (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne?
(E)-4,4-bis(methoxymethyl)oct-6-en-1-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 (E)-4,4-bis(methoxymethyl)oct-6-en-1-yne is sourced from PubChem (CID 101031936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).