(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate

C13H15NO4 — CID 117062179

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1ocnc1C(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H15NO4/c1-8-11(14-7-17-8)12(16)18-10-4-9(15)5-13(2,3)6-10/h4,7H,5-6H2,1-3H3
InChIKeyMGKQFLMDKRVXBG-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.41
Rot. Bonds2

About (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate

(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 117062179) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate
PubChem CID117062179
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate
SMILESCc1ocnc1C(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H15NO4/c1-8-11(14-7-17-8)12(16)18-10-4-9(15)5-13(2,3)6-10/h4,7H,5-6H2,1-3H3
InChIKeyMGKQFLMDKRVXBG-UHFFFAOYSA-N
XLogP2.41
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-tert-butyl-1,3-oxazole-4-carboxylate
CID 21031491
Ethyl 5-isopropyloxazole-4-carboxylate
CID 12214103
Cyclohexylmethyl 5-ethyl-1,3-oxazole-4-carboxylate
CID 56794338
Methyl 5-isopropyloxazole-4-carboxylate
CID 11446564
Ethyl 5-(2-methylbut-3-en-2-yl)-1,3-oxazole-4-carboxylate
CID 21031492
Ethyl 5-butan-2-yl-1,3-oxazole-4-carboxylate
CID 61633376
Ethyl 5-isobutyl-1,3-oxazole-4-carboxylate, AldrichCPR
CID 61633421
Ethyl 5-prop-2-enyl-1,3-oxazole-4-carboxylate
CID 70037084
ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;methyl 5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 142000829
ethyl 5-[(2R)-butan-2-yl]-1,3-oxazole-4-carboxylate
CID 175783285
Ethyl 5-(2,2-dimethylpropyl)-1,3-oxazole-4-carboxylate
CID 61633426
Ethyl 5-tert-pentyl-1,3-oxazole-4-carboxylate, AldrichCPR
CID 62677905

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate (CID 117062179) is (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate is Cc1ocnc1C(=O)OC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is MGKQFLMDKRVXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-11(14-7-17-8)12(16)18-10-4-9(15)5-13(2,3)6-10/h4,7H,5-6H2,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) 5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 117062179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).