methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate

C20H28N2O2 — CID 123211409

IUPACmethyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate
SMILESC=C(/C=C(\C=N\C)C(/C)=C/C(=CCCC)C(=O)OC)/N=C/C=CC
InChIInChI=1S/C20H28N2O2/c1-7-9-11-18(20(23)24-6)13-16(3)19(15-21-5)14-17(4)22-12-10-8-2/h8,10-15H,4,7,9H2,1-3,5-6H3/b10-8?,16-13+,18-11?,19-14+,21-15+,22-12+
InChIKeyJBVMVXMBFCHIOQ-DBILNNNYSA-N
MW328.46 g/mol
LogP4.62
Rot. Bonds9

About methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate

methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate (PubChem CID 123211409) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate.

Molecular Properties

Compound Namemethyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate
PubChem CID123211409
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namemethyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate
SMILESC=C(/C=C(\C=N\C)C(/C)=C/C(=CCCC)C(=O)OC)/N=C/C=CC
InChIInChI=1S/C20H28N2O2/c1-7-9-11-18(20(23)24-6)13-16(3)19(15-21-5)14-17(4)22-12-10-8-2/h8,10-15H,4,7,9H2,1-3,5-6H3/b10-8?,16-13+,18-11?,19-14+,21-15+,22-12+
InChIKeyJBVMVXMBFCHIOQ-DBILNNNYSA-N
XLogP4.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Methyl 3-fluoro-2,5-dimethylidene-6-(2-methylprop-2-enylideneamino)hepta-3,6-dienoate
CID 123707721
Methyl 5,6-di(ethylidene)pyridine-3-carboxylate
CID 123728530
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
methyl (2Z,3E,7E)-8-amino-7-methyl-5-methylimino-4-[(Z)-prop-1-enyl]-2-propylidenenona-3,7-dienoate
CID 134567873
ethane;ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
CID 142929711
Ethane;methyl cyclohepta[b]pyridine-7-carboxylate
CID 142929731
methyl (2Z)-2-[3-[2-[[(Z)-2-ethylpent-2-enylidene]amino]ethyl]indol-2-ylidene]butanoate
CID 144237324
ethyl (5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxylate
CID 142929712
Methyl cyclohepta[b]pyridine-7-carboxylate
CID 142929732
[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium
CID 177488749

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate?
The IUPAC name of methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate (CID 123211409) is methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate.
What is the SMILES notation for methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate?
The canonical SMILES for methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate is C=C(/C=C(\C=N\C)C(/C)=C/C(=CCCC)C(=O)OC)/N=C/C=CC.
What is the InChIKey of methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate?
The InChIKey is JBVMVXMBFCHIOQ-DBILNNNYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-7-9-11-18(20(23)24-6)13-16(3)19(15-21-5)14-17(4)22-12-10-8-2/h8,10-15H,4,7,9H2,1-3,5-6H3/b10-8?,16-13+,18-11?,19-14+,21-15+,22-12+.
What are the key properties of methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate?
methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate has a molecular weight of 328.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5Z)-7-(but-2-enylideneamino)-2-butylidene-4-methyl-5-(methyliminomethyl)octa-3,5,7-trienoate is sourced from PubChem (CID 123211409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).