7-benzyliminohept-2-ynyl methyl carbonate

C16H19NO3 — CID 20765113

IUPAC7-benzyliminohept-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCCC/C=N/Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-19-16(18)20-13-9-4-2-3-8-12-17-14-15-10-6-5-7-11-15/h5-7,10-12H,2-3,8,13-14H2,1H3/b17-12+
InChIKeyZJOFFTNKOVKINH-SFQUDFHCSA-N
MW273.33 g/mol
LogP3.21
Rot. Bonds6

About 7-benzyliminohept-2-ynyl methyl carbonate

7-benzyliminohept-2-ynyl methyl carbonate (PubChem CID 20765113) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 7-benzyliminohept-2-ynyl methyl carbonate.

Molecular Properties

Compound Name7-benzyliminohept-2-ynyl methyl carbonate
PubChem CID20765113
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name7-benzyliminohept-2-ynyl methyl carbonate
SMILESCOC(=O)OCC#CCCC/C=N/Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-19-16(18)20-13-9-4-2-3-8-12-17-14-15-10-6-5-7-11-15/h5-7,10-12H,2-3,8,13-14H2,1H3/b17-12+
InChIKeyZJOFFTNKOVKINH-SFQUDFHCSA-N
XLogP3.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-benzyliminohept-2-ynyl methyl carbonate?
The IUPAC name of 7-benzyliminohept-2-ynyl methyl carbonate (CID 20765113) is 7-benzyliminohept-2-ynyl methyl carbonate.
What is the SMILES notation for 7-benzyliminohept-2-ynyl methyl carbonate?
The canonical SMILES for 7-benzyliminohept-2-ynyl methyl carbonate is COC(=O)OCC#CCCC/C=N/Cc1ccccc1.
What is the InChIKey of 7-benzyliminohept-2-ynyl methyl carbonate?
The InChIKey is ZJOFFTNKOVKINH-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-16(18)20-13-9-4-2-3-8-12-17-14-15-10-6-5-7-11-15/h5-7,10-12H,2-3,8,13-14H2,1H3/b17-12+.
What are the key properties of 7-benzyliminohept-2-ynyl methyl carbonate?
7-benzyliminohept-2-ynyl methyl carbonate has a molecular weight of 273.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyliminohept-2-ynyl methyl carbonate is sourced from PubChem (CID 20765113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).