methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate

C16H21NO3 — CID 11311896

IUPACmethyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
SMILESC/C=C/CC/C(CCc1ccccc1)=N\OC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-6-11-15(17-20-16(18)19-2)13-12-14-9-7-5-8-10-14/h3-5,7-10H,6,11-13H2,1-2H3/b4-3+,17-15+
InChIKeyQMWBJRQBRSXROR-VGIJSQPASA-N
MW275.35 g/mol
LogP4.11
Rot. Bonds7

About methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate

methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate (PubChem CID 11311896) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate.

Molecular Properties

Compound Namemethyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
PubChem CID11311896
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate
SMILESC/C=C/CC/C(CCc1ccccc1)=N\OC(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-6-11-15(17-20-16(18)19-2)13-12-14-9-7-5-8-10-14/h3-5,7-10H,6,11-13H2,1-2H3/b4-3+,17-15+
InChIKeyQMWBJRQBRSXROR-VGIJSQPASA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 101154943
[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947
[(E)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] acetate
CID 11184901
[(Z)-(7-methyl-1-phenyloct-6-en-3-ylidene)amino] 2-methoxyacetate
CID 11738218
[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
CID 102207798
N-[(E)-pent-3-enyl]-3-phenylpropanamide
CID 101244691
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
pent-3-enylbenzene
CID 519421
methyl (E)-8-phenyloct-4-enoate
CID 167272629
[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
CID 15370342
[(1E,9E)-undeca-1,9-dienyl] 3-phenylpropanoate
CID 70225660
benzamide;methyl 3-phenylpropanoate
CID 154677392

Frequently Asked Questions

What is the IUPAC name of methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate?
The IUPAC name of methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate (CID 11311896) is methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate.
What is the SMILES notation for methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate?
The canonical SMILES for methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate is C/C=C/CC/C(CCc1ccccc1)=N\OC(=O)OC.
What is the InChIKey of methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate?
The InChIKey is QMWBJRQBRSXROR-VGIJSQPASA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-6-11-15(17-20-16(18)19-2)13-12-14-9-7-5-8-10-14/h3-5,7-10H,6,11-13H2,1-2H3/b4-3+,17-15+.
What are the key properties of methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate?
methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate has a molecular weight of 275.35 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-[(E)-1-phenyloct-6-en-3-ylidene]amino] carbonate is sourced from PubChem (CID 11311896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).