2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

C13H21NO4 — CID 114282368

IUPAC2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(C(C(C)C)C(C)C)oc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-7(2)10(8(3)4)12-14-9(6-17-5)11(18-12)13(15)16/h7-8,10H,6H2,1-5H3,(H,15,16)
InChIKeyDXVCKXPFFAGDKV-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.91
Rot. Bonds6

About 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114282368) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114282368
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(C(C(C)C)C(C)C)oc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-7(2)10(8(3)4)12-14-9(6-17-5)11(18-12)13(15)16/h7-8,10H,6H2,1-5H3,(H,15,16)
InChIKeyDXVCKXPFFAGDKV-UHFFFAOYSA-N
XLogP2.91
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(methoxymethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371759
2-(1-methoxyethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374798
2-(2-ethoxyethyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373850
4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
CID 114374651
4-(methoxymethyl)-2-(2-methyloxolan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373810
2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114033584
2-(cyclobutylmethyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 103167347
2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
4-(methoxymethyl)-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114374014
2-(1-cyclopropylethyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842413
4-(methoxymethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373983
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (CID 114282368) is 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(C(C(C)C)C(C)C)oc1C(=O)O.
What is the InChIKey of 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is DXVCKXPFFAGDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(2)10(8(3)4)12-14-9(6-17-5)11(18-12)13(15)16/h7-8,10H,6H2,1-5H3,(H,15,16).
What are the key properties of 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).