methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate

C12H17NO2 — CID 122533921

IUPACmethyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate
SMILESC=CC(/C=C/C(=O)OC)=C(\C=C)N(C)C
InChIInChI=1S/C12H17NO2/c1-6-10(8-9-12(14)15-5)11(7-2)13(3)4/h6-9H,1-2H2,3-5H3/b9-8+,11-10-
InChIKeyAJNYURHTBGRNAH-OCBXPSTGSA-N
MW207.27 g/mol
LogP1.90
Rot. Bonds5

About methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate

methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate (PubChem CID 122533921) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate
PubChem CID122533921
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate
SMILESC=CC(/C=C/C(=O)OC)=C(\C=C)N(C)C
InChIInChI=1S/C12H17NO2/c1-6-10(8-9-12(14)15-5)11(7-2)13(3)4/h6-9H,1-2H2,3-5H3/b9-8+,11-10-
InChIKeyAJNYURHTBGRNAH-OCBXPSTGSA-N
XLogP1.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate (CID 122533921) is methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate is C=CC(/C=C/C(=O)OC)=C(\C=C)N(C)C.
What is the InChIKey of methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate?
The InChIKey is AJNYURHTBGRNAH-OCBXPSTGSA-N. The full InChI is InChI=1S/C12H17NO2/c1-6-10(8-9-12(14)15-5)11(7-2)13(3)4/h6-9H,1-2H2,3-5H3/b9-8+,11-10-.
What are the key properties of methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate?
methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate has a molecular weight of 207.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-(dimethylamino)-4-ethenylhepta-2,4,6-trienoate is sourced from PubChem (CID 122533921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).