(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid

C11H12N2O3 — CID 87693694

IUPAC(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid
SMILESC=C/C=C(\C=C(/C)C(=O)O)c1nnc(C)o1
InChIInChI=1S/C11H12N2O3/c1-4-5-9(6-7(2)11(14)15)10-13-12-8(3)16-10/h4-6H,1H2,2-3H3,(H,14,15)/b7-6+,9-5+
InChIKeyXNYZINNNABRNJF-CQCRHSALSA-N
MW220.23 g/mol
LogP1.98
Rot. Bonds4

About (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid

(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid (PubChem CID 87693694) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid
PubChem CID87693694
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid
SMILESC=C/C=C(\C=C(/C)C(=O)O)c1nnc(C)o1
InChIInChI=1S/C11H12N2O3/c1-4-5-9(6-7(2)11(14)15)10-13-12-8(3)16-10/h4-6H,1H2,2-3H3,(H,14,15)/b7-6+,9-5+
InChIKeyXNYZINNNABRNJF-CQCRHSALSA-N
XLogP1.98
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(5-(propan-2-yl)-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 71691539
(2E,4Z)-4-fluoro-5-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trien-2-ol
CID 143879562
(z)-3-(5-Isopropyl-1,3,4-oxadiazol-2-yl)-acrylic acid
CID 97302258
2-[(2E,4Z)-6-fluoro-6-methylhepta-2,4-dien-3-yl]-5-methyl-1,3,4-oxadiazole
CID 143331096
2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3,4-oxadiazole
CID 17955419
Lithium 2-methyl-5-phenyl-1,3,4-oxadiazole
CID 59501365
2-Hepta-1,3,5-trien-4-yl-5-methyl-1,3,4-oxadiazole
CID 123142500
2-Methyl-5-(5-methylocta-1,3,5-trien-2-yl)-1,3,4-oxadiazole
CID 123504577
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-[(2Z,4Z)-hexa-2,4-dienyl]-1,3,4-oxadiazole
CID 134485087
ethane;2-[(3E,5Z)-8-ethenylundeca-3,5,8-trien-4-yl]-5-methyl-1,3,4-oxadiazole
CID 142996586
2-[(E)-but-2-en-2-yl]-5-[(3E)-penta-1,3-dien-3-yl]-1,3,4-oxadiazole
CID 143006481
2-ethyl-5-[(2E,4Z,6Z)-5-methylocta-2,4,6-trien-2-yl]-1,3,4-oxadiazole
CID 143043509

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid (CID 87693694) is (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid is C=C/C=C(\C=C(/C)C(=O)O)c1nnc(C)o1.
What is the InChIKey of (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid?
The InChIKey is XNYZINNNABRNJF-CQCRHSALSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-4-5-9(6-7(2)11(14)15)10-13-12-8(3)16-10/h4-6H,1H2,2-3H3,(H,14,15)/b7-6+,9-5+.
What are the key properties of (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid?
(2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 87693694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).