[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate

C16H26O3 — CID 171119607

IUPAC[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate
SMILESCC(=O)CCC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+
InChIKeyORRARGJAKXZDCB-FYCHQBGDSA-N
MW266.38 g/mol
LogP3.98
Rot. Bonds9

About [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate

[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate (PubChem CID 171119607) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate
PubChem CID171119607
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate
SMILESCC(=O)CCC/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+
InChIKeyORRARGJAKXZDCB-FYCHQBGDSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate (CID 171119607) is [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate is CC(=O)CCC/C(C)=C/CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate?
The InChIKey is ORRARGJAKXZDCB-FYCHQBGDSA-N. The full InChI is InChI=1S/C16H26O3/c1-13(9-6-10-15(3)17)7-5-8-14(2)11-12-19-16(4)18/h7,11H,5-6,8-10,12H2,1-4H3/b13-7+,14-11+.
What are the key properties of [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate?
[(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate has a molecular weight of 266.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-11-oxododeca-2,6-dienyl] acetate is sourced from PubChem (CID 171119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).