8-benzyliminooct-1-en-3-yl methyl carbonate

C17H23NO3 — CID 20765109

IUPAC8-benzyliminooct-1-en-3-yl methyl carbonate
SMILESC=CC(CCCC/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C17H23NO3/c1-3-16(21-17(19)20-2)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h3-4,6-7,10-11,13,16H,1,5,8-9,12,14H2,2H3/b18-13+
InChIKeyDFUVSBJNSHHAOB-QGOAFFKASA-N
MW289.38 g/mol
LogP4.16
Rot. Bonds9

About 8-benzyliminooct-1-en-3-yl methyl carbonate

8-benzyliminooct-1-en-3-yl methyl carbonate (PubChem CID 20765109) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 8-benzyliminooct-1-en-3-yl methyl carbonate.

Molecular Properties

Compound Name8-benzyliminooct-1-en-3-yl methyl carbonate
PubChem CID20765109
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name8-benzyliminooct-1-en-3-yl methyl carbonate
SMILESC=CC(CCCC/C=N/Cc1ccccc1)OC(=O)OC
InChIInChI=1S/C17H23NO3/c1-3-16(21-17(19)20-2)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h3-4,6-7,10-11,13,16H,1,5,8-9,12,14H2,2H3/b18-13+
InChIKeyDFUVSBJNSHHAOB-QGOAFFKASA-N
XLogP4.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.16
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 10976959
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
CID 11195349
(2S)-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]propan-1-imine
CID 13479347
N-benzyl-1-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methanimine
CID 14133091
N-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanimine
CID 85389732
N-benzyl-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanimine
CID 101949138
(E,2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)non-3-en-1-imine
CID 134870971
(2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)-2-phenylethanimine
CID 134870991
1-[2-(Benzyliminomethyl)phenyl]but-3-en-2-yl methyl carbonate
CID 20765019
(7-Benzylimino-1-trimethylsilylhept-1-yn-3-yl) methyl carbonate
CID 20765101
7-Benzyliminohept-1-en-3-yl methyl carbonate
CID 20765102
7-Benzyliminohept-2-ynyl methyl carbonate
CID 20765113

Frequently Asked Questions

What is the IUPAC name of 8-benzyliminooct-1-en-3-yl methyl carbonate?
The IUPAC name of 8-benzyliminooct-1-en-3-yl methyl carbonate (CID 20765109) is 8-benzyliminooct-1-en-3-yl methyl carbonate.
What is the SMILES notation for 8-benzyliminooct-1-en-3-yl methyl carbonate?
The canonical SMILES for 8-benzyliminooct-1-en-3-yl methyl carbonate is C=CC(CCCC/C=N/Cc1ccccc1)OC(=O)OC.
What is the InChIKey of 8-benzyliminooct-1-en-3-yl methyl carbonate?
The InChIKey is DFUVSBJNSHHAOB-QGOAFFKASA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-16(21-17(19)20-2)12-8-5-9-13-18-14-15-10-6-4-7-11-15/h3-4,6-7,10-11,13,16H,1,5,8-9,12,14H2,2H3/b18-13+.
What are the key properties of 8-benzyliminooct-1-en-3-yl methyl carbonate?
8-benzyliminooct-1-en-3-yl methyl carbonate has a molecular weight of 289.38 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyliminooct-1-en-3-yl methyl carbonate is sourced from PubChem (CID 20765109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).