[(2E)-2,6-dimethylocta-2,7-dienyl] acetate

C12H20O2 — CID 6438298

IUPAC[(2E)-2,6-dimethylocta-2,7-dienyl] acetate
SMILESC=CC(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/h5,8,10H,1,6-7,9H2,2-4H3/b11-8+
InChIKeyKHXMGJZMOXCCNP-DHZHZOJOSA-N
MW196.29 g/mol
LogP3.10
Rot. Bonds6

About [(2E)-2,6-dimethylocta-2,7-dienyl] acetate

[(2E)-2,6-dimethylocta-2,7-dienyl] acetate (PubChem CID 6438298) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2E)-2,6-dimethylocta-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-2,6-dimethylocta-2,7-dienyl] acetate
PubChem CID6438298
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2E)-2,6-dimethylocta-2,7-dienyl] acetate
SMILESC=CC(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/h5,8,10H,1,6-7,9H2,2-4H3/b11-8+
InChIKeyKHXMGJZMOXCCNP-DHZHZOJOSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.10
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

Linalyl Acetate
CID 8294
Geranyl Acetate
CID 1549026
Linalyl isobutyrate
CID 6532
Neryl acetate
CID 1549025
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
2-Hexenyl propionate, (2E)-
CID 5352463
Neryl propionate
CID 5365982
Neryl isobutyrate
CID 5365991
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of [(2E)-2,6-dimethylocta-2,7-dienyl] acetate?
The IUPAC name of [(2E)-2,6-dimethylocta-2,7-dienyl] acetate (CID 6438298) is [(2E)-2,6-dimethylocta-2,7-dienyl] acetate.
What is the SMILES notation for [(2E)-2,6-dimethylocta-2,7-dienyl] acetate?
The canonical SMILES for [(2E)-2,6-dimethylocta-2,7-dienyl] acetate is C=CC(C)CC/C=C(\C)COC(C)=O.
What is the InChIKey of [(2E)-2,6-dimethylocta-2,7-dienyl] acetate?
The InChIKey is KHXMGJZMOXCCNP-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8,10H,1,6-7,9H2,2-4H3/b11-8+.
What are the key properties of [(2E)-2,6-dimethylocta-2,7-dienyl] acetate?
[(2E)-2,6-dimethylocta-2,7-dienyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2,6-dimethylocta-2,7-dienyl] acetate is sourced from PubChem (CID 6438298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).