methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate

C12H18O4 — CID 134897234

IUPACmethyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C\C(C)=O
InChIInChI=1S/C12H18O4/c1-11(13)9-7-5-3-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7-
InChIKeyBBBQTASZTWFIBK-FFELTBSMSA-N
MW226.27 g/mol
LogP2.64
Rot. Bonds7

About methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate

methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate (PubChem CID 134897234) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate.

Molecular Properties

Compound Namemethyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate
PubChem CID134897234
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C\C(C)=O
InChIInChI=1S/C12H18O4/c1-11(13)9-7-5-3-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7-
InChIKeyBBBQTASZTWFIBK-FFELTBSMSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.64
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,7Z)-9-oxodeca-2,7-dienyl] carbonate?
The IUPAC name of methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate (CID 134897234) is methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate.
What is the SMILES notation for methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate?
The canonical SMILES for methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate is COC(=O)OC/C=C/CCC/C=C\C(C)=O.
What is the InChIKey of methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate?
The InChIKey is BBBQTASZTWFIBK-FFELTBSMSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(13)9-7-5-3-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7-.
What are the key properties of methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate?
methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate has a molecular weight of 226.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate is sourced from PubChem (CID 134897234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).