2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid

C13H17NO3 — CID 13282958

IUPAC2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCc1oc(C2(C)CC=CCC2)nc1CC(=O)O
InChIInChI=1S/C13H17NO3/c1-9-10(8-11(15)16)14-12(17-9)13(2)6-4-3-5-7-13/h3-4H,5-8H2,1-2H3,(H,15,16)
InChIKeyFIEJOHZKHSVLST-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.61
Rot. Bonds3

About 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid

2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 13282958) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid
PubChem CID13282958
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid
SMILESCc1oc(C2(C)CC=CCC2)nc1CC(=O)O
InChIInChI=1S/C13H17NO3/c1-9-10(8-11(15)16)14-12(17-9)13(2)6-4-3-5-7-13/h3-4H,5-8H2,1-2H3,(H,15,16)
InChIKeyFIEJOHZKHSVLST-UHFFFAOYSA-N
XLogP2.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid (CID 13282958) is 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid is Cc1oc(C2(C)CC=CCC2)nc1CC(=O)O.
What is the InChIKey of 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is FIEJOHZKHSVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-10(8-11(15)16)14-12(17-9)13(2)6-4-3-5-7-13/h3-4H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid?
2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 13282958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).