methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate

C13H17NO2 — CID 143301130

IUPACmethyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(=C\C=N\C)C(=C)C
InChIInChI=1S/C13H17NO2/c1-6-7-12(13(15)16-5)11(10(2)3)8-9-14-4/h6-9H,1-2H2,3-5H3/b11-8+,12-7+,14-9+
InChIKeyYZJAXMSVHNOBSQ-SFZBYTGXSA-N
MW219.28 g/mol
LogP2.47
Rot. Bonds5

About methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate

methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate (PubChem CID 143301130) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate
PubChem CID143301130
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(=C\C=N\C)C(=C)C
InChIInChI=1S/C13H17NO2/c1-6-7-12(13(15)16-5)11(10(2)3)8-9-14-4/h6-9H,1-2H2,3-5H3/b11-8+,12-7+,14-9+
InChIKeyYZJAXMSVHNOBSQ-SFZBYTGXSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.47
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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Related Compounds

methyl (2E,5E)-2-(2-diazoethylidene)-6,10-dimethylundeca-5,9-dienoate
CID 135490838
methyl (2Z,5E)-2-(2-diazoethylidene)-6,10-dimethylundeca-5,9-dienoate
CID 137300587
Methyl 2-methylidene-5-propyliminopent-3-enoate
CID 123424378
Ethyl 2-methylidene-5-propyliminopent-3-enoate
CID 123596529
Methyl 5-butylimino-2-methylidenepent-3-enoate
CID 123781237
methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
propan-2-yl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133396
tert-butyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133486
ethyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133552
methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
CID 124133595
methyl (E)-2-ethenyl-4-methyliminobut-2-enoate
CID 134266976
2,2-dimethylpropanoyl (2E,4E)-4-ethyl-6-ethyliminohexa-2,4-dienoate
CID 142598983

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate (CID 143301130) is methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate is C=C/C=C(C(=O)OC)\C(=C\C=N\C)C(=C)C.
What is the InChIKey of methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate?
The InChIKey is YZJAXMSVHNOBSQ-SFZBYTGXSA-N. The full InChI is InChI=1S/C13H17NO2/c1-6-7-12(13(15)16-5)11(10(2)3)8-9-14-4/h6-9H,1-2H2,3-5H3/b11-8+,12-7+,14-9+.
What are the key properties of methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate?
methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate has a molecular weight of 219.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3E)-2-methyl-5-methyliminopenta-1,3-dien-3-yl]penta-2,4-dienoate is sourced from PubChem (CID 143301130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).