5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid

C14H25NO3 — CID 66587689

IUPAC5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC1(CCCCC)CC(C(=O)O)=NO1
InChIInChI=1S/C14H25NO3/c1-3-5-7-9-14(10-8-6-4-2)11-12(13(16)17)15-18-14/h3-11H2,1-2H3,(H,16,17)
InChIKeyGSJHUGVGZZLWBR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.75
Rot. Bonds9

About 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid

5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 66587689) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID66587689
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCCCCC1(CCCCC)CC(C(=O)O)=NO1
InChIInChI=1S/C14H25NO3/c1-3-5-7-9-14(10-8-6-4-2)11-12(13(16)17)15-18-14/h3-11H2,1-2H3,(H,16,17)
InChIKeyGSJHUGVGZZLWBR-UHFFFAOYSA-N
XLogP3.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexyl-5-methyl-4,5-dihydro-1,2-oxazol-5-YL)acetic acid
CID 129011598
8,8-Difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 50994116
3A,4,5,6,7,8,9,9a-octahydrocycloocta[d]isoxazole-3-carboxylic acid
CID 2760248
(9E)-9-hydroxyimino-11-methyldodecanoic acid
CID 9964800
1-Oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 50994114
8-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 57951449
8-(2-Methylbutan-2-yl)-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67316341
8-Cyclohexyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 67317763
4-Tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 69116535
4-Butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 69117134
9-Hydroxyimino-11-methyldodecanoic acid
CID 85078043
(9Z)-9-hydroxyimino-11-methyldodecanoic acid
CID 87886808

Frequently Asked Questions

What is the IUPAC name of 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid (CID 66587689) is 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid is CCCCCC1(CCCCC)CC(C(=O)O)=NO1.
What is the InChIKey of 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is GSJHUGVGZZLWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-3-5-7-9-14(10-8-6-4-2)11-12(13(16)17)15-18-14/h3-11H2,1-2H3,(H,16,17).
What are the key properties of 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid?
5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dipentyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 66587689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).