methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate

C18H25NO3 — CID 59990318

IUPACmethyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate
SMILESC=CC(CCCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC
InChIInChI=1S/C18H25NO3/c1-4-17(22-18(20)21-3)13-9-6-10-14-19-15(2)16-11-7-5-8-12-16/h4-5,7-8,11-12,14-15,17H,1,6,9-10,13H2,2-3H3/b19-14+/t15-,17?/m1/s1
InChIKeyZKDOFNKVUOHGMA-SGLKOZHTSA-N
MW303.40 g/mol
LogP4.72
Rot. Bonds9

About methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate

methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate (PubChem CID 59990318) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate.

Molecular Properties

Compound Namemethyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate
PubChem CID59990318
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate
SMILESC=CC(CCCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC
InChIInChI=1S/C18H25NO3/c1-4-17(22-18(20)21-3)13-9-6-10-14-19-15(2)16-11-7-5-8-12-16/h4-5,7-8,11-12,14-15,17H,1,6,9-10,13H2,2-3H3/b19-14+/t15-,17?/m1/s1
InChIKeyZKDOFNKVUOHGMA-SGLKOZHTSA-N
XLogP4.72
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.72
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

(2S)-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]propan-1-imine
CID 13479347
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]methanimine
CID 16655666
(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
8-Benzyliminooct-1-en-3-yl methyl carbonate
CID 20765109
7-Benzyliminohept-2-ynyl methyl carbonate
CID 20765113
N-[(1R)-1-phenylethyl]but-2-yn-1-imine;1,1,3-trimethoxybut-1-ene
CID 53768640
methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate
CID 59990270
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
CID 59990288

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate?
The IUPAC name of methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate (CID 59990318) is methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate.
What is the SMILES notation for methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate?
The canonical SMILES for methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate is C=CC(CCCC/C=N/[C@H](C)c1ccccc1)OC(=O)OC.
What is the InChIKey of methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate?
The InChIKey is ZKDOFNKVUOHGMA-SGLKOZHTSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-17(22-18(20)21-3)13-9-6-10-14-19-15(2)16-11-7-5-8-12-16/h4-5,7-8,11-12,14-15,17H,1,6,9-10,13H2,2-3H3/b19-14+/t15-,17?/m1/s1.
What are the key properties of methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate?
methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate has a molecular weight of 303.40 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(1R)-1-phenylethyl]iminooct-1-en-3-yl carbonate is sourced from PubChem (CID 59990318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).