ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate

C16H20O6 — CID 150345242

IUPACethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(C)=O)C(OC)(C(C)=O)C(C(C)=O)=C1
InChIInChI=1S/C16H20O6/c1-6-22-15(20)12-7-13(9(2)17)16(21-5,11(4)19)14(8-12)10(3)18/h7-8,13H,6H2,1-5H3
InChIKeyGSOFONFOSSYRAN-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.18
Rot. Bonds6

About ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate

ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 150345242) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID150345242
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nameethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(C(C)=O)C(OC)(C(C)=O)C(C(C)=O)=C1
InChIInChI=1S/C16H20O6/c1-6-22-15(20)12-7-13(9(2)17)16(21-5,11(4)19)14(8-12)10(3)18/h7-8,13H,6H2,1-5H3
InChIKeyGSOFONFOSSYRAN-UHFFFAOYSA-N
XLogP1.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate (CID 150345242) is ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(C(C)=O)C(OC)(C(C)=O)C(C(C)=O)=C1.
What is the InChIKey of ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is GSOFONFOSSYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-6-22-15(20)12-7-13(9(2)17)16(21-5,11(4)19)14(8-12)10(3)18/h7-8,13H,6H2,1-5H3.
What are the key properties of ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate?
ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-triacetyl-4-methoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 150345242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).