3,7-dimethylocta-2,6-dienyl acetate

C12H20O2 — CID 7780

IUPAC3,7-dimethylocta-2,6-dienyl acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
InChIKeyHIGQPQRQIQDZMP-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

About 3,7-dimethylocta-2,6-dienyl acetate

3,7-dimethylocta-2,6-dienyl acetate (PubChem CID 7780) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl acetate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl acetate
PubChem CID7780
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,7-dimethylocta-2,6-dienyl acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
InChIKeyHIGQPQRQIQDZMP-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Geranyl Acetate
CID 1549026
Gefarnate
CID 5282182
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
2-Hexenyl acetate, (2E)-
CID 2733294
Neryl formate
CID 5354882
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Geranyl formate
CID 5282109
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
2-Hexenyl propionate, (2E)-
CID 5352463

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl acetate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl acetate (CID 7780) is 3,7-dimethylocta-2,6-dienyl acetate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl acetate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl acetate is CC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl acetate?
The InChIKey is HIGQPQRQIQDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl acetate?
3,7-dimethylocta-2,6-dienyl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl acetate is sourced from PubChem (CID 7780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).