methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate

C12H20O4 — CID 134813854

IUPACmethyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate
SMILESCOC(=O)OC/C=C/C(=O)CCCC(C)C
InChIInChI=1S/C12H20O4/c1-10(2)6-4-7-11(13)8-5-9-16-12(14)15-3/h5,8,10H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyDCNQLXXTZBFBCC-VMPITWQZSA-N
MW228.29 g/mol
LogP2.72
Rot. Bonds7

About methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate

methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate (PubChem CID 134813854) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate
PubChem CID134813854
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate
SMILESCOC(=O)OC/C=C/C(=O)CCCC(C)C
InChIInChI=1S/C12H20O4/c1-10(2)6-4-7-11(13)8-5-9-16-12(14)15-3/h5,8,10H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyDCNQLXXTZBFBCC-VMPITWQZSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate?
The IUPAC name of methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate (CID 134813854) is methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate.
What is the SMILES notation for methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate?
The canonical SMILES for methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate is COC(=O)OC/C=C/C(=O)CCCC(C)C.
What is the InChIKey of methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate?
The InChIKey is DCNQLXXTZBFBCC-VMPITWQZSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(2)6-4-7-11(13)8-5-9-16-12(14)15-3/h5,8,10H,4,6-7,9H2,1-3H3/b8-5+.
What are the key properties of methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate?
methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate has a molecular weight of 228.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-8-methyl-4-oxonon-2-enyl] carbonate is sourced from PubChem (CID 134813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).