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

C13H22O2 — CID 7782

IUPAC3,7-dimethylocta-2,6-dienyl propanoate
SMILESCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
InChIKeyBYCHQEILESTMQU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

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

3,7-dimethylocta-2,6-dienyl propanoate (PubChem CID 7782) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl propanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl propanoate
PubChem CID7782
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3,7-dimethylocta-2,6-dienyl propanoate
SMILESCCC(=O)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
InChIKeyBYCHQEILESTMQU-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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
Hexenyl tiglate, (3Z)-
CID 15461361
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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl propanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl propanoate (CID 7782) is 3,7-dimethylocta-2,6-dienyl propanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl propanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl propanoate is CCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl propanoate?
The InChIKey is BYCHQEILESTMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl propanoate?
3,7-dimethylocta-2,6-dienyl propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 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 propanoate is sourced from PubChem (CID 7782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).