[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate

C19H32O4 — CID 88557343

IUPAC[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate
SMILESCOC(CC(=O)C(C)(C)C)/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C19H32O4/c1-14(11-12-23-16(3)20)9-8-10-15(2)17(22-7)13-18(21)19(4,5)6/h10-11,17H,8-9,12-13H2,1-7H3/b14-11+,15-10+
InChIKeyICNPICLKUZISAL-QYFSLLALSA-N
MW324.46 g/mol
LogP4.24
Rot. Bonds9

About [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate

[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate (PubChem CID 88557343) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate
PubChem CID88557343
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate
SMILESCOC(CC(=O)C(C)(C)C)/C(C)=C/CC/C(C)=C/COC(C)=O
InChIInChI=1S/C19H32O4/c1-14(11-12-23-16(3)20)9-8-10-15(2)17(22-7)13-18(21)19(4,5)6/h10-11,17H,8-9,12-13H2,1-7H3/b14-11+,15-10+
InChIKeyICNPICLKUZISAL-QYFSLLALSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate (CID 88557343) is [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate is COC(CC(=O)C(C)(C)C)/C(C)=C/CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate?
The InChIKey is ICNPICLKUZISAL-QYFSLLALSA-N. The full InChI is InChI=1S/C19H32O4/c1-14(11-12-23-16(3)20)9-8-10-15(2)17(22-7)13-18(21)19(4,5)6/h10-11,17H,8-9,12-13H2,1-7H3/b14-11+,15-10+.
What are the key properties of [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate?
[(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate has a molecular weight of 324.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-methoxy-3,7,11,11-tetramethyl-10-oxododeca-2,6-dienyl] acetate is sourced from PubChem (CID 88557343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).