methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate

C26H36N2O8 — CID 157340404

IUPACmethyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOCc1nc(C2=CCCCC2)oc1C(=O)OC.COCc1nc(C2CCCCC2)oc1C(=O)OC
InChIInChI=1S/C13H19NO4.C13H17NO4/c2*1-16-8-10-11(13(15)17-2)18-12(14-10)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3;6H,3-5,7-8H2,1-2H3
InChIKeyBGIDRNFNRXQBFT-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.22
Rot. Bonds8

About methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate

methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate (PubChem CID 157340404) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
PubChem CID157340404
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namemethyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
SMILESCOCc1nc(C2=CCCCC2)oc1C(=O)OC.COCc1nc(C2CCCCC2)oc1C(=O)OC
InChIInChI=1S/C13H19NO4.C13H17NO4/c2*1-16-8-10-11(13(15)17-2)18-12(14-10)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3;6H,3-5,7-8H2,1-2H3
InChIKeyBGIDRNFNRXQBFT-UHFFFAOYSA-N
XLogP5.22
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate (CID 157340404) is methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate is COCc1nc(C2=CCCCC2)oc1C(=O)OC.COCc1nc(C2CCCCC2)oc1C(=O)OC.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is BGIDRNFNRXQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.C13H17NO4/c2*1-16-8-10-11(13(15)17-2)18-12(14-10)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3;6H,3-5,7-8H2,1-2H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate?
methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate;methyl 2-cyclohexyl-4-(methoxymethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 157340404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).