4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one

C12H11NO2 — CID 167062240

IUPAC4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one
SMILESC=C/C=C\C=C(/C=C)C1=NOC(=O)C1=C
InChIInChI=1S/C12H11NO2/c1-4-6-7-8-10(5-2)11-9(3)12(14)15-13-11/h4-8H,1-3H2/b7-6-,10-8+
InChIKeyGIAHNYYKJFVYKE-VAAURPRASA-N
MW201.22 g/mol
LogP2.31
Rot. Bonds4

About 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one

4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one (PubChem CID 167062240) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one
PubChem CID167062240
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one
SMILESC=C/C=C\C=C(/C=C)C1=NOC(=O)C1=C
InChIInChI=1S/C12H11NO2/c1-4-6-7-8-10(5-2)11-9(3)12(14)15-13-11/h4-8H,1-3H2/b7-6-,10-8+
InChIKeyGIAHNYYKJFVYKE-VAAURPRASA-N
XLogP2.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one?
The IUPAC name of 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one (CID 167062240) is 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one.
What is the SMILES notation for 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one?
The canonical SMILES for 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one is C=C/C=C\C=C(/C=C)C1=NOC(=O)C1=C.
What is the InChIKey of 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one?
The InChIKey is GIAHNYYKJFVYKE-VAAURPRASA-N. The full InChI is InChI=1S/C12H11NO2/c1-4-6-7-8-10(5-2)11-9(3)12(14)15-13-11/h4-8H,1-3H2/b7-6-,10-8+.
What are the key properties of 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one?
4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one has a molecular weight of 201.22 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2-oxazol-5-one is sourced from PubChem (CID 167062240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).