3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione

C8H9NO3 — CID 143407126

IUPAC3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione
SMILESC/C=C\C=C(/C)N1C(=O)OC1=O
InChIInChI=1S/C8H9NO3/c1-3-4-5-6(2)9-7(10)12-8(9)11/h3-5H,1-2H3/b4-3-,6-5+
InChIKeyLRHWGALLYAAIOV-DNVGVPOPSA-N
MW167.16 g/mol
LogP2.04
Rot. Bonds2

About 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione

3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione (PubChem CID 143407126) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione
PubChem CID143407126
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione
SMILESC/C=C\C=C(/C)N1C(=O)OC1=O
InChIInChI=1S/C8H9NO3/c1-3-4-5-6(2)9-7(10)12-8(9)11/h3-5H,1-2H3/b4-3-,6-5+
InChIKeyLRHWGALLYAAIOV-DNVGVPOPSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione (CID 143407126) is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione is C/C=C\C=C(/C)N1C(=O)OC1=O.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione?
The InChIKey is LRHWGALLYAAIOV-DNVGVPOPSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-4-5-6(2)9-7(10)12-8(9)11/h3-5H,1-2H3/b4-3-,6-5+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione?
3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione has a molecular weight of 167.16 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]-1,3-oxazetidine-2,4-dione is sourced from PubChem (CID 143407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).