methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate

C16H20O4 — CID 177490302

IUPACmethyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate
SMILESCCCC/C=C(/OC(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O4/c1-4-5-6-7-14(20-16(18)19-3)15(17)13-10-8-12(2)9-11-13/h7-11H,4-6H2,1-3H3/b14-7+
InChIKeyJKLVAAQCWGGVFU-VGOFMYFVSA-N
MW276.33 g/mol
LogP4.03
Rot. Bonds6

About methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate

methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate (PubChem CID 177490302) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate
PubChem CID177490302
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate
SMILESCCCC/C=C(/OC(=O)OC)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20O4/c1-4-5-6-7-14(20-16(18)19-3)15(17)13-10-8-12(2)9-11-13/h7-11H,4-6H2,1-3H3/b14-7+
InChIKeyJKLVAAQCWGGVFU-VGOFMYFVSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate?
The IUPAC name of methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate (CID 177490302) is methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate.
What is the SMILES notation for methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate?
The canonical SMILES for methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate is CCCC/C=C(/OC(=O)OC)C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate?
The InChIKey is JKLVAAQCWGGVFU-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-5-6-7-14(20-16(18)19-3)15(17)13-10-8-12(2)9-11-13/h7-11H,4-6H2,1-3H3/b14-7+.
What are the key properties of methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate?
methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate has a molecular weight of 276.33 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-1-(4-methylphenyl)-1-oxohept-2-en-2-yl] carbonate is sourced from PubChem (CID 177490302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).