[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate

C12H20O2 — CID 88547676

IUPAC[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
SMILESC/C=C(\C)CC/C=C(\C)COC(C)=O
InChIInChI=1S/C12H20O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,6-7,9H2,1-4H3/b10-5+,11-8+
InChIKeyBTOKZGYWPYLOFT-TVNUJMIRSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds5

About [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate

[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate (PubChem CID 88547676) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
PubChem CID88547676
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
SMILESC/C=C(\C)CC/C=C(\C)COC(C)=O
InChIInChI=1S/C12H20O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,6-7,9H2,1-4H3/b10-5+,11-8+
InChIKeyBTOKZGYWPYLOFT-TVNUJMIRSA-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

2,6-dimethylocta-2,6-dienyl prop-2-enoate
CID 54293274
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl] acetate
CID 156682914
(10-hydroxy-2,6,10-trimethyldodeca-2,6-dienyl) acetate
CID 173356213
2-methyldec-2-enyl acetate
CID 123999734
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
2,6-dimethyl-1-(2-methylpropoxy)octa-2,6-diene
CID 123255023
3,7,11-trimethyltrideca-2,6,10-triene
CID 54049885
[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
CID 173348378
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate (CID 88547676) is [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate is C/C=C(\C)CC/C=C(\C)COC(C)=O.
What is the InChIKey of [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate?
The InChIKey is BTOKZGYWPYLOFT-TVNUJMIRSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,6-7,9H2,1-4H3/b10-5+,11-8+.
What are the key properties of [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate?
[(2E,6E)-2,6-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 [(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 88547676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).