[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate

C17H26O2 — CID 46934065

IUPAC[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)OC1/C=C/C(C)(C)C/C=C(\C)CC/C=C/1C
InChIInChI=1S/C17H26O2/c1-13-7-6-8-14(2)16(19-15(3)18)10-12-17(4,5)11-9-13/h8-10,12,16H,6-7,11H2,1-5H3/b12-10+,13-9+,14-8+
InChIKeyXPXNFGPYKOTDBB-JIOWYSGBSA-N
MW262.39 g/mol
LogP4.58
Rot. Bonds1

About [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate

[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate (PubChem CID 46934065) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate
PubChem CID46934065
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate
SMILESCC(=O)OC1/C=C/C(C)(C)C/C=C(\C)CC/C=C/1C
InChIInChI=1S/C17H26O2/c1-13-7-6-8-14(2)16(19-15(3)18)10-12-17(4,5)11-9-13/h8-10,12,16H,6-7,11H2,1-5H3/b12-10+,13-9+,14-8+
InChIKeyXPXNFGPYKOTDBB-JIOWYSGBSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate?
The IUPAC name of [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate (CID 46934065) is [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate.
What is the SMILES notation for [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate?
The canonical SMILES for [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate is CC(=O)OC1/C=C/C(C)(C)C/C=C(\C)CC/C=C/1C.
What is the InChIKey of [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate?
The InChIKey is XPXNFGPYKOTDBB-JIOWYSGBSA-N. The full InChI is InChI=1S/C17H26O2/c1-13-7-6-8-14(2)16(19-15(3)18)10-12-17(4,5)11-9-13/h8-10,12,16H,6-7,11H2,1-5H3/b12-10+,13-9+,14-8+.
What are the key properties of [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate?
[(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate has a molecular weight of 262.39 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-yl] acetate is sourced from PubChem (CID 46934065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).