methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate

C11H14O3 — CID 101178007

IUPACmethyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C(=O)C(C)=C1
InChIInChI=1S/C11H14O3/c1-7-5-8(10(13)14-4)6-11(2,3)9(7)12/h5-6H,1-4H3
InChIKeyFYTSSBGALUKEAW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds1

About methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate

methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 101178007) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID101178007
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)C(=O)C(C)=C1
InChIInChI=1S/C11H14O3/c1-7-5-8(10(13)14-4)6-11(2,3)9(7)12/h5-6H,1-4H3
InChIKeyFYTSSBGALUKEAW-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate (CID 101178007) is methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(C)(C)C(=O)C(C)=C1.
What is the InChIKey of methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is FYTSSBGALUKEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-8(10(13)14-4)6-11(2,3)9(7)12/h5-6H,1-4H3.
What are the key properties of methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,5-trimethyl-4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 101178007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).