8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol

C12H20O3 — CID 54078895

IUPAC8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol
SMILESCOC(OC)C(C)=CC=CC(C)=CCO
InChIInChI=1S/C12H20O3/c1-10(8-9-13)6-5-7-11(2)12(14-3)15-4/h5-8,12-13H,9H2,1-4H3
InChIKeyMLRDPSWBNBQBHF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds6

About 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol

8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol (PubChem CID 54078895) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol
PubChem CID54078895
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol
SMILESCOC(OC)C(C)=CC=CC(C)=CCO
InChIInChI=1S/C12H20O3/c1-10(8-9-13)6-5-7-11(2)12(14-3)15-4/h5-8,12-13H,9H2,1-4H3
InChIKeyMLRDPSWBNBQBHF-UHFFFAOYSA-N
XLogP2.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol?
The IUPAC name of 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol (CID 54078895) is 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol.
What is the SMILES notation for 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol?
The canonical SMILES for 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol is COC(OC)C(C)=CC=CC(C)=CCO.
What is the InChIKey of 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol?
The InChIKey is MLRDPSWBNBQBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(8-9-13)6-5-7-11(2)12(14-3)15-4/h5-8,12-13H,9H2,1-4H3.
What are the key properties of 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol?
8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol has a molecular weight of 212.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethoxy-3,7-dimethylocta-2,4,6-trien-1-ol is sourced from PubChem (CID 54078895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).