3,7-dimethylocta-1,3,6-trienyl acetate

C12H18O2 — CID 3018518

IUPAC3,7-dimethylocta-1,3,6-trienyl acetate
SMILESCC(=O)OC=CC(C)=CCC=C(C)C
InChIInChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3
InChIKeyITCDJGPMQHIRKQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.37
Rot. Bonds4

About 3,7-dimethylocta-1,3,6-trienyl acetate

3,7-dimethylocta-1,3,6-trienyl acetate (PubChem CID 3018518) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3,7-dimethylocta-1,3,6-trienyl acetate.

Molecular Properties

Compound Name3,7-dimethylocta-1,3,6-trienyl acetate
PubChem CID3018518
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3,7-dimethylocta-1,3,6-trienyl acetate
SMILESCC(=O)OC=CC(C)=CCC=C(C)C
InChIInChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3
InChIKeyITCDJGPMQHIRKQ-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,3,6-trienyl acetate?
The IUPAC name of 3,7-dimethylocta-1,3,6-trienyl acetate (CID 3018518) is 3,7-dimethylocta-1,3,6-trienyl acetate.
What is the SMILES notation for 3,7-dimethylocta-1,3,6-trienyl acetate?
The canonical SMILES for 3,7-dimethylocta-1,3,6-trienyl acetate is CC(=O)OC=CC(C)=CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-1,3,6-trienyl acetate?
The InChIKey is ITCDJGPMQHIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6-9H,5H2,1-4H3.
What are the key properties of 3,7-dimethylocta-1,3,6-trienyl acetate?
3,7-dimethylocta-1,3,6-trienyl acetate has a molecular weight of 194.27 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,3,6-trienyl acetate is sourced from PubChem (CID 3018518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).