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

C10H14O2 — CID 46192805

IUPAC2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
SMILESC=C(C)C(O)C#CC(O)C(=C)C
InChIInChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h9-12H,1,3H2,2,4H3
InChIKeyVJARRRZREKPWSO-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.86
Rot. Bonds2

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

2,7-dimethylocta-1,7-dien-4-yne-3,6-diol (PubChem CID 46192805) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol.

Molecular Properties

Compound Name2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
PubChem CID46192805
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2,7-dimethylocta-1,7-dien-4-yne-3,6-diol
SMILESC=C(C)C(O)C#CC(O)C(=C)C
InChIInChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h9-12H,1,3H2,2,4H3
InChIKeyVJARRRZREKPWSO-UHFFFAOYSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The IUPAC name of 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol (CID 46192805) is 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol.
What is the SMILES notation for 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The canonical SMILES for 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol is C=C(C)C(O)C#CC(O)C(=C)C.
What is the InChIKey of 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
The InChIKey is VJARRRZREKPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)9(11)5-6-10(12)8(3)4/h9-12H,1,3H2,2,4H3.
What are the key properties of 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol?
2,7-dimethylocta-1,7-dien-4-yne-3,6-diol has a molecular weight of 166.22 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylocta-1,7-dien-4-yne-3,6-diol is sourced from PubChem (CID 46192805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).