methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate

C10H13NO2 — CID 139351678

IUPACmethyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate
SMILESC=C/C=C\C(\C=C\C(=O)OC)=N/C
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(11-2)7-8-10(12)13-3/h4-8H,1H2,2-3H3/b6-5-,8-7+,11-9+
InChIKeyQJRHEXCLDRRSMN-GGBISBKUSA-N
MW179.22 g/mol
LogP1.53
Rot. Bonds4

About methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate

methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate (PubChem CID 139351678) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate.

Molecular Properties

Compound Namemethyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate
PubChem CID139351678
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate
SMILESC=C/C=C\C(\C=C\C(=O)OC)=N/C
InChIInChI=1S/C10H13NO2/c1-4-5-6-9(11-2)7-8-10(12)13-3/h4-8H,1H2,2-3H3/b6-5-,8-7+,11-9+
InChIKeyQJRHEXCLDRRSMN-GGBISBKUSA-N
XLogP1.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate?
The IUPAC name of methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate (CID 139351678) is methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate.
What is the SMILES notation for methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate?
The canonical SMILES for methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate is C=C/C=C\C(\C=C\C(=O)OC)=N/C.
What is the InChIKey of methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate?
The InChIKey is QJRHEXCLDRRSMN-GGBISBKUSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-5-6-9(11-2)7-8-10(12)13-3/h4-8H,1H2,2-3H3/b6-5-,8-7+,11-9+.
What are the key properties of methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate?
methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate has a molecular weight of 179.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z)-4-methyliminoocta-2,5,7-trienoate is sourced from PubChem (CID 139351678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).