methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate

C14H15NO3 — CID 143834378

IUPACmethyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cnoc1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H15NO3/c1-14(2)7-4-5-10(6-8-14)12-11(9-15-18-12)13(16)17-3/h4-9H,1-3H3
InChIKeyWBKQZSWWISOGEQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.00
Rot. Bonds2

About methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate

methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate (PubChem CID 143834378) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
PubChem CID143834378
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1cnoc1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C14H15NO3/c1-14(2)7-4-5-10(6-8-14)12-11(9-15-18-12)13(16)17-3/h4-9H,1-3H3
InChIKeyWBKQZSWWISOGEQ-UHFFFAOYSA-N
XLogP3.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate (CID 143834378) is methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate is COC(=O)c1cnoc1C1=CC=CC(C)(C)C=C1.
What is the InChIKey of methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate?
The InChIKey is WBKQZSWWISOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14(2)7-4-5-10(6-8-14)12-11(9-15-18-12)13(16)17-3/h4-9H,1-3H3.
What are the key properties of methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate?
methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 143834378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).