[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate

C17H26O3 — CID 23266000

IUPAC[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
SMILESCC(=O)OC1/C=C(\C)C(=O)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-12-7-6-10-17(4,5)16(20-14(3)18)11-13(2)15(19)9-8-12/h8,11,16H,6-7,9-10H2,1-5H3/b12-8+,13-11+
InChIKeyRXIRHXWUIUHLKX-UHSWXSRBSA-N
MW278.39 g/mol
LogP3.98
Rot. Bonds1

About [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate

[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate (PubChem CID 23266000) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
PubChem CID23266000
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate
SMILESCC(=O)OC1/C=C(\C)C(=O)C/C=C(\C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-12-7-6-10-17(4,5)16(20-14(3)18)11-13(2)15(19)9-8-12/h8,11,16H,6-7,9-10H2,1-5H3/b12-8+,13-11+
InChIKeyRXIRHXWUIUHLKX-UHSWXSRBSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
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)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate?
The IUPAC name of [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate (CID 23266000) is [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate.
What is the SMILES notation for [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate?
The canonical SMILES for [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate is CC(=O)OC1/C=C(\C)C(=O)C/C=C(\C)CCCC1(C)C.
What is the InChIKey of [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate?
The InChIKey is RXIRHXWUIUHLKX-UHSWXSRBSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-7-6-10-17(4,5)16(20-14(3)18)11-13(2)15(19)9-8-12/h8,11,16H,6-7,9-10H2,1-5H3/b12-8+,13-11+.
What are the key properties of [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate?
[(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11,11-tetramethyl-4-oxocycloundeca-2,6-dien-1-yl] acetate is sourced from PubChem (CID 23266000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).