3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol

C20H38O4 — CID 161231365

IUPAC3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol
SMILESC=CC(C)(O)CCCC(C)(C)O.CC(C)=CCCC(C)(O)C=CO
InChIInChI=1S/C10H18O2.C10H20O2/c1-9(2)5-4-6-10(3,12)7-8-11;1-5-10(4,12)8-6-7-9(2,3)11/h5,7-8,11-12H,4,6H2,1-3H3;5,11-12H,1,6-8H2,2-4H3
InChIKeyUYUHCYPUDYOYCB-UHFFFAOYSA-N
MW342.52 g/mol
LogP4.42
Rot. Bonds9

About 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol

3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol (PubChem CID 161231365) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol
PubChem CID161231365
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol
SMILESC=CC(C)(O)CCCC(C)(C)O.CC(C)=CCCC(C)(O)C=CO
InChIInChI=1S/C10H18O2.C10H20O2/c1-9(2)5-4-6-10(3,12)7-8-11;1-5-10(4,12)8-6-7-9(2,3)11/h5,7-8,11-12H,4,6H2,1-3H3;5,11-12H,1,6-8H2,2-4H3
InChIKeyUYUHCYPUDYOYCB-UHFFFAOYSA-N
XLogP4.42
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol?
The IUPAC name of 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol (CID 161231365) is 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol.
What is the SMILES notation for 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol?
The canonical SMILES for 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol is C=CC(C)(O)CCCC(C)(C)O.CC(C)=CCCC(C)(O)C=CO.
What is the InChIKey of 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol?
The InChIKey is UYUHCYPUDYOYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C10H20O2/c1-9(2)5-4-6-10(3,12)7-8-11;1-5-10(4,12)8-6-7-9(2,3)11/h5,7-8,11-12H,4,6H2,1-3H3;5,11-12H,1,6-8H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol?
3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol has a molecular weight of 342.52 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-diene-1,3-diol;2,6-dimethyloct-7-ene-2,6-diol is sourced from PubChem (CID 161231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).