sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

C12H16NNaO3 — CID 90486303

IUPACsodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCC1=CC[C@H](C2(C)CC(C(=O)[O-])=NO2)CC1.[Na+]
InChIInChI=1S/C12H17NO3.Na/c1-8-3-5-9(6-4-8)12(2)7-10(11(14)15)13-16-12;/h3,9H,4-7H2,1-2H3,(H,14,15);/q;+1/p-1/t9-,12?;/m0./s1
InChIKeyJAASGLWDXJDOEG-JDDMYJKFSA-M
MW245.25 g/mol
LogP-1.98
Rot. Bonds2

About sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate

sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (PubChem CID 90486303) has the molecular formula C12H16NNaO3 and a molecular weight of 245.25 g/mol. Its IUPAC name is sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namesodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
PubChem CID90486303
Molecular FormulaC12H16NNaO3
Molecular Weight245.25 g/mol
Exact Mass245.10
IUPAC Namesodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
SMILESCC1=CC[C@H](C2(C)CC(C(=O)[O-])=NO2)CC1.[Na+]
InChIInChI=1S/C12H17NO3.Na/c1-8-3-5-9(6-4-8)12(2)7-10(11(14)15)13-16-12;/h3,9H,4-7H2,1-2H3,(H,14,15);/q;+1/p-1/t9-,12?;/m0./s1
InChIKeyJAASGLWDXJDOEG-JDDMYJKFSA-M
XLogP-1.98
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The IUPAC name of sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate (CID 90486303) is sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate.
What is the SMILES notation for sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The canonical SMILES for sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is CC1=CC[C@H](C2(C)CC(C(=O)[O-])=NO2)CC1.[Na+].
What is the InChIKey of sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
The InChIKey is JAASGLWDXJDOEG-JDDMYJKFSA-M. The full InChI is InChI=1S/C12H17NO3.Na/c1-8-3-5-9(6-4-8)12(2)7-10(11(14)15)13-16-12;/h3,9H,4-7H2,1-2H3,(H,14,15);/q;+1/p-1/t9-,12?;/m0./s1.
What are the key properties of sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate?
sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate has a molecular weight of 245.25 g/mol, XLogP of -1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-5-[(1R)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 90486303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).