methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate

C12H19NO2 — CID 155108050

IUPACmethyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate
SMILESC=C(C/C=C\C=C(C)\N=C(/C)OC)OC
InChIInChI=1S/C12H19NO2/c1-10(13-12(3)15-5)8-6-7-9-11(2)14-4/h6-8H,2,9H2,1,3-5H3/b7-6-,10-8+,13-12+
InChIKeyKHIORYCEDQTWON-DVOKJYLESA-N
MW209.29 g/mol
LogP3.06
Rot. Bonds5

About methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate

methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate (PubChem CID 155108050) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate.

Molecular Properties

Compound Namemethyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate
PubChem CID155108050
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate
SMILESC=C(C/C=C\C=C(C)\N=C(/C)OC)OC
InChIInChI=1S/C12H19NO2/c1-10(13-12(3)15-5)8-6-7-9-11(2)14-4/h6-8H,2,9H2,1,3-5H3/b7-6-,10-8+,13-12+
InChIKeyKHIORYCEDQTWON-DVOKJYLESA-N
XLogP3.06
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate with MolForge

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Related Compounds

2-methoxypenta-1,4-diene
CID 12625760
methyl N-but-1-en-2-ylethanimidate
CID 177320035
methyl N-[(E)-hex-2-en-2-yl]ethanimidate
CID 170266913
methyl N-(3-methylpent-2-en-2-yl)ethanimidate
CID 123214364
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000
N-[(2Z)-4-methoxypenta-2,4-dien-2-yl]methanimine
CID 156714992
ethane;(3Z,6Z)-4-methylnona-1,3,6,8-tetraene
CID 142891665
2-(4-methoxypenta-1,4-dienyl)-1H-indole
CID 142763611
(4Z,6E)-7-phenoxynona-4,6,8-trien-2-one
CID 170089842
N-[(2Z)-penta-2,4-dien-2-yl]methanimine;propane
CID 171626628
N-[(2Z,4Z)-hexa-2,4-dien-2-yl]ethanimidoyl cyanide
CID 163883594
(3Z,5E)-6-methoxy-6-(methylideneamino)hexa-3,5-dienal
CID 143680466

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate?
The IUPAC name of methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate (CID 155108050) is methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate.
What is the SMILES notation for methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate?
The canonical SMILES for methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate is C=C(C/C=C\C=C(C)\N=C(/C)OC)OC.
What is the InChIKey of methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate?
The InChIKey is KHIORYCEDQTWON-DVOKJYLESA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(13-12(3)15-5)8-6-7-9-11(2)14-4/h6-8H,2,9H2,1,3-5H3/b7-6-,10-8+,13-12+.
What are the key properties of methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate?
methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate has a molecular weight of 209.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate is sourced from PubChem (CID 155108050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).