3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one

C10H13NO2 — CID 11206121

IUPAC3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one
SMILESC=C/C=C/CCCn1ccoc1=O
InChIInChI=1S/C10H13NO2/c1-2-3-4-5-6-7-11-8-9-13-10(11)12/h2-4,8-9H,1,5-7H2/b4-3+
InChIKeyMLPBYYKRZWUMQN-ONEGZZNKSA-N
MW179.22 g/mol
LogP1.96
Rot. Bonds5

About 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one

3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one (PubChem CID 11206121) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one
PubChem CID11206121
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one
SMILESC=C/C=C/CCCn1ccoc1=O
InChIInChI=1S/C10H13NO2/c1-2-3-4-5-6-7-11-8-9-13-10(11)12/h2-4,8-9H,1,5-7H2/b4-3+
InChIKeyMLPBYYKRZWUMQN-ONEGZZNKSA-N
XLogP1.96
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one?
The IUPAC name of 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one (CID 11206121) is 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one?
The canonical SMILES for 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one is C=C/C=C/CCCn1ccoc1=O.
What is the InChIKey of 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one?
The InChIKey is MLPBYYKRZWUMQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-3-4-5-6-7-11-8-9-13-10(11)12/h2-4,8-9H,1,5-7H2/b4-3+.
What are the key properties of 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one?
3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-hepta-4,6-dienyl]-1,3-oxazol-2-one is sourced from PubChem (CID 11206121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).