methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate

C13H19NO2 — CID 129269258

IUPACmethyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate
SMILESC/C=C\N=C\C(C)(/C=C\C)/C=C/C(=O)OC
InChIInChI=1S/C13H19NO2/c1-5-8-13(3,11-14-10-6-2)9-7-12(15)16-4/h5-11H,1-4H3/b8-5-,9-7+,10-6-,14-11+
InChIKeyCECHJAOHWUEJRV-QYQSYTAYSA-N
MW221.30 g/mol
LogP2.90
Rot. Bonds5

About methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate

methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate (PubChem CID 129269258) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate
PubChem CID129269258
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate
SMILESC/C=C\N=C\C(C)(/C=C\C)/C=C/C(=O)OC
InChIInChI=1S/C13H19NO2/c1-5-8-13(3,11-14-10-6-2)9-7-12(15)16-4/h5-11H,1-4H3/b8-5-,9-7+,10-6-,14-11+
InChIKeyCECHJAOHWUEJRV-QYQSYTAYSA-N
XLogP2.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate?
The IUPAC name of methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate (CID 129269258) is methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate.
What is the SMILES notation for methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate?
The canonical SMILES for methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate is C/C=C\N=C\C(C)(/C=C\C)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate?
The InChIKey is CECHJAOHWUEJRV-QYQSYTAYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-8-13(3,11-14-10-6-2)9-7-12(15)16-4/h5-11H,1-4H3/b8-5-,9-7+,10-6-,14-11+.
What are the key properties of methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate?
methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate has a molecular weight of 221.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z)-4-methyl-4-[[(Z)-prop-1-enyl]iminomethyl]hepta-2,5-dienoate is sourced from PubChem (CID 129269258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).