5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid

C10H13NO3 — CID 170551040

IUPAC5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid
SMILESC=CCC1(CC=C)CC(C(=O)O)=NO1
InChIInChI=1S/C10H13NO3/c1-3-5-10(6-4-2)7-8(9(12)13)11-14-10/h3-4H,1-2,5-7H2,(H,12,13)
InChIKeyBVGSCVVWCDLEJC-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.74
Rot. Bonds5

About 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid

5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 170551040) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid
PubChem CID170551040
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid
SMILESC=CCC1(CC=C)CC(C(=O)O)=NO1
InChIInChI=1S/C10H13NO3/c1-3-5-10(6-4-2)7-8(9(12)13)11-14-10/h3-4H,1-2,5-7H2,(H,12,13)
InChIKeyBVGSCVVWCDLEJC-UHFFFAOYSA-N
XLogP1.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(prop-2-enyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426517
8-propan-2-yl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165477853
1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
CID 66587772
(3R)-3-(hydroxymethyl)-3-prop-2-enylpyrrolidin-2-one
CID 125426256
2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
(1-prop-2-enylcyclopropyl)methanol
CID 534677
(3R)-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylic acid
CID 125425353
N-tert-butyl-5-(hydroxymethyl)-5-methyl-4H-1,2-oxazole-3-carboxamide
CID 139724489
5,5-bis(prop-2-enyl)-1,3-dioxan-2-one
CID 54525893
5-ethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 105428413
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397
[3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 72908400

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid (CID 170551040) is 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid is C=CCC1(CC=C)CC(C(=O)O)=NO1.
What is the InChIKey of 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is BVGSCVVWCDLEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-5-10(6-4-2)7-8(9(12)13)11-14-10/h3-4H,1-2,5-7H2,(H,12,13).
What are the key properties of 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid?
5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 170551040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).