methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate

C15H27NO3 — CID 171648053

IUPACmethyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1(C)CC(CC(C)CC(C)(C)C)=NO1
InChIInChI=1S/C15H27NO3/c1-11(8-14(2,3)4)7-12-9-15(5,19-16-12)10-13(17)18-6/h11H,7-10H2,1-6H3
InChIKeyBTZKGBGEMMUXBM-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate

methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate (PubChem CID 171648053) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate
PubChem CID171648053
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namemethyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1(C)CC(CC(C)CC(C)(C)C)=NO1
InChIInChI=1S/C15H27NO3/c1-11(8-14(2,3)4)7-12-9-15(5,19-16-12)10-13(17)18-6/h11H,7-10H2,1-6H3
InChIKeyBTZKGBGEMMUXBM-UHFFFAOYSA-N
XLogP3.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate (CID 171648053) is methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate is COC(=O)CC1(C)CC(CC(C)CC(C)(C)C)=NO1.
What is the InChIKey of methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate?
The InChIKey is BTZKGBGEMMUXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-11(8-14(2,3)4)7-12-9-15(5,19-16-12)10-13(17)18-6/h11H,7-10H2,1-6H3.
What are the key properties of methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate?
methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate has a molecular weight of 269.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-3-(2,4,4-trimethylpentyl)-4H-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 171648053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).