methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate

C11H16O4 — CID 101254292

IUPACmethyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(C)=O
InChIInChI=1S/C11H16O4/c1-10(12)8-6-4-3-5-7-9-15-11(13)14-2/h5-8H,3-4,9H2,1-2H3/b7-5+,8-6+
InChIKeyAYUYCTLCHBFAMV-KQQUZDAGSA-N
MW212.24 g/mol
LogP2.25
Rot. Bonds6

About methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate

methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate (PubChem CID 101254292) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate
PubChem CID101254292
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(C)=O
InChIInChI=1S/C11H16O4/c1-10(12)8-6-4-3-5-7-9-15-11(13)14-2/h5-8H,3-4,9H2,1-2H3/b7-5+,8-6+
InChIKeyAYUYCTLCHBFAMV-KQQUZDAGSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate?
The IUPAC name of methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate (CID 101254292) is methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate.
What is the SMILES notation for methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate?
The canonical SMILES for methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate is COC(=O)OC/C=C/CC/C=C/C(C)=O.
What is the InChIKey of methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate?
The InChIKey is AYUYCTLCHBFAMV-KQQUZDAGSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(12)8-6-4-3-5-7-9-15-11(13)14-2/h5-8H,3-4,9H2,1-2H3/b7-5+,8-6+.
What are the key properties of methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate?
methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate has a molecular weight of 212.24 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate is sourced from PubChem (CID 101254292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).