ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate

C14H20O6 — CID 59168922

IUPACethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=CC(O)(CC(=O)OCC)C=C1
InChIInChI=1S/C14H20O6/c1-3-19-11(15)9-13(17)5-7-14(18,8-6-13)10-12(16)20-4-2/h5-8,17-18H,3-4,9-10H2,1-2H3
InChIKeyWJKBIDJQQJUAIZ-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.48
Rot. Bonds6

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate (PubChem CID 59168922) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate
PubChem CID59168922
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=CC(O)(CC(=O)OCC)C=C1
InChIInChI=1S/C14H20O6/c1-3-19-11(15)9-13(17)5-7-14(18,8-6-13)10-12(16)20-4-2/h5-8,17-18H,3-4,9-10H2,1-2H3
InChIKeyWJKBIDJQQJUAIZ-UHFFFAOYSA-N
XLogP0.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate (CID 59168922) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate is CCOC(=O)CC1(O)C=CC(O)(CC(=O)OCC)C=C1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate?
The InChIKey is WJKBIDJQQJUAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-3-19-11(15)9-13(17)5-7-14(18,8-6-13)10-12(16)20-4-2/h5-8,17-18H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate?
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate has a molecular weight of 284.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,4-dihydroxycyclohexa-2,5-dien-1-yl]acetate is sourced from PubChem (CID 59168922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).