5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one

C8H9NO2 — CID 123826590

IUPAC5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one
SMILESC=CC=Cc1oc(=O)[nH]c1C
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-6(2)9-8(10)11-7/h3-5H,1H2,2H3,(H,9,10)
InChIKeyJDIRFAWOFQOOAX-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.48
Rot. Bonds2

About 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one

5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one (PubChem CID 123826590) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one
PubChem CID123826590
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one
SMILESC=CC=Cc1oc(=O)[nH]c1C
InChIInChI=1S/C8H9NO2/c1-3-4-5-7-6(2)9-8(10)11-7/h3-5H,1H2,2H3,(H,9,10)
InChIKeyJDIRFAWOFQOOAX-UHFFFAOYSA-N
XLogP1.48
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-4-methyl-3H-1,3-oxazol-2-one
CID 67523329
4,5-bis(ethenyl)-3H-1,3-oxazol-2-one
CID 123737538
4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 129180584
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-3H-1,3-oxazol-2-one
CID 129299830
4-[(1Z)-buta-1,3-dienyl]-5-methyl-3H-1,3-oxazol-2-one
CID 138717020
tert-butyl N-(2H-pyran-4-yl)carbamate
CID 141106108
ethane;4-ethenyl-5-[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 141897540
4,5-bis[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one;ethane
CID 142057788
4,5-bis[(Z)-prop-1-enyl]-3H-1,3-oxazol-2-one
CID 142057789
3,6-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane
CID 142205394
4,5-bis(ethenyl)-3H-1,3-oxazol-2-one;ethane
CID 142218838
4-ethenyl-5-prop-1-en-2-yl-3H-1,3-oxazol-2-one
CID 142266560

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one?
The IUPAC name of 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one (CID 123826590) is 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one is C=CC=Cc1oc(=O)[nH]c1C.
What is the InChIKey of 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one?
The InChIKey is JDIRFAWOFQOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-3-4-5-7-6(2)9-8(10)11-7/h3-5H,1H2,2H3,(H,9,10).
What are the key properties of 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one?
5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one has a molecular weight of 151.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dienyl-4-methyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 123826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).