[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate

C17H24O3 — CID 162817340

IUPAC[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(/C)C(=O)/C=C\C1(C)C
InChIInChI=1S/C17H24O3/c1-12-7-6-8-13(2)15(19)9-10-17(4,5)16(11-12)20-14(3)18/h8-11,16H,6-7H2,1-5H3/b10-9-,12-11-,13-8-/t16-/m0/s1
InChIKeyPNYOTSOYIMUAOC-CRVHEKBISA-N
MW276.38 g/mol
LogP3.76
Rot. Bonds1

About [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate

[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate (PubChem CID 162817340) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
PubChem CID162817340
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(/C)C(=O)/C=C\C1(C)C
InChIInChI=1S/C17H24O3/c1-12-7-6-8-13(2)15(19)9-10-17(4,5)16(11-12)20-14(3)18/h8-11,16H,6-7H2,1-5H3/b10-9-,12-11-,13-8-/t16-/m0/s1
InChIKeyPNYOTSOYIMUAOC-CRVHEKBISA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate?
The IUPAC name of [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate (CID 162817340) is [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate.
What is the SMILES notation for [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate?
The canonical SMILES for [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC/C=C(/C)C(=O)/C=C\C1(C)C.
What is the InChIKey of [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate?
The InChIKey is PNYOTSOYIMUAOC-CRVHEKBISA-N. The full InChI is InChI=1S/C17H24O3/c1-12-7-6-8-13(2)15(19)9-10-17(4,5)16(11-12)20-14(3)18/h8-11,16H,6-7H2,1-5H3/b10-9-,12-11-,13-8-/t16-/m0/s1.
What are the key properties of [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate?
[(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,6Z,9Z)-3,7,11,11-tetramethyl-8-oxocycloundeca-2,6,9-trien-1-yl] acetate is sourced from PubChem (CID 162817340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).