[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate

C22H34O3 — CID 23242742

IUPAC[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C
InChIInChI=1S/C22H34O3/c1-17(2)15-22(24)16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-25-21(6)23/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b18-9+,19-13+,20-12+
InChIKeyXLRINIVOESDDOA-QGBQGRNXSA-N
MW346.51 g/mol
LogP5.87
Rot. Bonds11

About [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate

[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 23242742) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

Compound Name[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate
PubChem CID23242742
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C
InChIInChI=1S/C22H34O3/c1-17(2)15-22(24)16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-25-21(6)23/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b18-9+,19-13+,20-12+
InChIKeyXLRINIVOESDDOA-QGBQGRNXSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] 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 [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate?
The IUPAC name of [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate (CID 23242742) is [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate.
What is the SMILES notation for [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate?
The canonical SMILES for [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC(=O)C=C(C)C.
What is the InChIKey of [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate?
The InChIKey is XLRINIVOESDDOA-QGBQGRNXSA-N. The full InChI is InChI=1S/C22H34O3/c1-17(2)15-22(24)16-20(5)12-8-10-18(3)9-7-11-19(4)13-14-25-21(6)23/h9,12-13,15H,7-8,10-11,14,16H2,1-6H3/b18-9+,19-13+,20-12+.
What are the key properties of [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate?
[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 23242742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).