methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate

C17H28O4 — CID 11437925

IUPACmethyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C(C)=C/CC/C(C)=C/CC(C)(C)C(C)=O
InChIInChI=1S/C17H28O4/c1-13(10-11-17(4,5)15(3)18)8-7-9-14(2)12-21-16(19)20-6/h9-10H,7-8,11-12H2,1-6H3/b13-10+,14-9+
InChIKeyAEPRRNHDKQRYOY-JUCMHCFKSA-N
MW296.41 g/mol
LogP4.45
Rot. Bonds8

About methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate

methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate (PubChem CID 11437925) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate
PubChem CID11437925
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C(C)=C/CC/C(C)=C/CC(C)(C)C(C)=O
InChIInChI=1S/C17H28O4/c1-13(10-11-17(4,5)15(3)18)8-7-9-14(2)12-21-16(19)20-6/h9-10H,7-8,11-12H2,1-6H3/b13-10+,14-9+
InChIKeyAEPRRNHDKQRYOY-JUCMHCFKSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.45
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 methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate?
The IUPAC name of methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate (CID 11437925) is methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate.
What is the SMILES notation for methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate?
The canonical SMILES for methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate is COC(=O)OC/C(C)=C/CC/C(C)=C/CC(C)(C)C(C)=O.
What is the InChIKey of methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate?
The InChIKey is AEPRRNHDKQRYOY-JUCMHCFKSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(10-11-17(4,5)15(3)18)8-7-9-14(2)12-21-16(19)20-6/h9-10H,7-8,11-12H2,1-6H3/b13-10+,14-9+.
What are the key properties of methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate?
methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate has a molecular weight of 296.41 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,6E)-2,6,9,9-tetramethyl-10-oxoundeca-2,6-dienyl] carbonate is sourced from PubChem (CID 11437925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).