1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol

C14H22O4 — CID 123868706

IUPAC1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
SMILESCCOC=C(C)C(O)C#CC(O)C(C)=COCC
InChIInChI=1S/C14H22O4/c1-5-17-9-11(3)13(15)7-8-14(16)12(4)10-18-6-2/h9-10,13-16H,5-6H2,1-4H3
InChIKeyZANQWJPVJIEIHF-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds6

About 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol

1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol (PubChem CID 123868706) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol.

Molecular Properties

Compound Name1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
PubChem CID123868706
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
SMILESCCOC=C(C)C(O)C#CC(O)C(C)=COCC
InChIInChI=1S/C14H22O4/c1-5-17-9-11(3)13(15)7-8-14(16)12(4)10-18-6-2/h9-10,13-16H,5-6H2,1-4H3
InChIKeyZANQWJPVJIEIHF-UHFFFAOYSA-N
XLogP1.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol 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

2,7-Dimethylocta-1,7-dien-4-yne-3,6-diol
CID 46192805
(E)-4-[(E)-3-hydroxy-2-methylbut-1-enoxy]-3-methylbut-3-en-2-ol
CID 87192199
(1E,7E)-1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
CID 89666670
3-Methylene-4-nonyn-2-ol
CID 13247373
5-Methylidenehept-3-yne-2,6-diol
CID 85952971
2-Methylnon-1-en-4-yn-3-ol
CID 86087830
3-Ethenylideneoct-4-yne-2,7-diol
CID 101452650
(1Z)-1-ethoxy-2,6-dimethylhepta-1,6-dien-4-yn-3-ol
CID 133679327
ZINC bis(2-methylpent-1-en-4-yn-3-ol)
CID 177456689

Frequently Asked Questions

What is the IUPAC name of 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The IUPAC name of 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol (CID 123868706) is 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol.
What is the SMILES notation for 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The canonical SMILES for 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol is CCOC=C(C)C(O)C#CC(O)C(C)=COCC.
What is the InChIKey of 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The InChIKey is ZANQWJPVJIEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-9-11(3)13(15)7-8-14(16)12(4)10-18-6-2/h9-10,13-16H,5-6H2,1-4H3.
What are the key properties of 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol has a molecular weight of 254.33 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diethoxy-2,7-dimethylocta-1,7-dien-4-yne-3,6-diol is sourced from PubChem (CID 123868706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).