methyl (2S)-2-(1,2-oxazol-5-yl)octanoate

C12H19NO3 — CID 7081601

IUPACmethyl (2S)-2-(1,2-oxazol-5-yl)octanoate
SMILESCCCCCC[C@H](C(=O)OC)c1ccno1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-10(12(14)15-2)11-8-9-13-16-11/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyJAMJBCJOAAUFPR-JTQLQIEISA-N
MW225.29 g/mol
LogP2.90
Rot. Bonds7

About methyl (2S)-2-(1,2-oxazol-5-yl)octanoate

methyl (2S)-2-(1,2-oxazol-5-yl)octanoate (PubChem CID 7081601) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-2-(1,2-oxazol-5-yl)octanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,2-oxazol-5-yl)octanoate
PubChem CID7081601
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (2S)-2-(1,2-oxazol-5-yl)octanoate
SMILESCCCCCC[C@H](C(=O)OC)c1ccno1
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-10(12(14)15-2)11-8-9-13-16-11/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyJAMJBCJOAAUFPR-JTQLQIEISA-N
XLogP2.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenylheptanoate
CID 143443478
5-tridecan-7-yl-1,2-oxazole
CID 129119841
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl 2-thiophen-2-yloctanoate
CID 67745736
methyl (2S)-2-isocyanooctanoate
CID 97291374
methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
CID 67893377
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,2-oxazol-5-yl)octanoate?
The IUPAC name of methyl (2S)-2-(1,2-oxazol-5-yl)octanoate (CID 7081601) is methyl (2S)-2-(1,2-oxazol-5-yl)octanoate.
What is the SMILES notation for methyl (2S)-2-(1,2-oxazol-5-yl)octanoate?
The canonical SMILES for methyl (2S)-2-(1,2-oxazol-5-yl)octanoate is CCCCCC[C@H](C(=O)OC)c1ccno1.
What is the InChIKey of methyl (2S)-2-(1,2-oxazol-5-yl)octanoate?
The InChIKey is JAMJBCJOAAUFPR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-7-10(12(14)15-2)11-8-9-13-16-11/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(1,2-oxazol-5-yl)octanoate?
methyl (2S)-2-(1,2-oxazol-5-yl)octanoate has a molecular weight of 225.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,2-oxazol-5-yl)octanoate is sourced from PubChem (CID 7081601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).