ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

C11H16O5 — CID 67768611

IUPACethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OCC)C=C(O)C=CC1O
InChIInChI=1S/C11H16O5/c1-3-15-10(14)11(16-4-2)7-8(12)5-6-9(11)13/h5-7,9,12-13H,3-4H2,1-2H3
InChIKeyYODZYYUMWBJUOM-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.70
Rot. Bonds4

About ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 67768611) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID67768611
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(OCC)C=C(O)C=CC1O
InChIInChI=1S/C11H16O5/c1-3-15-10(14)11(16-4-2)7-8(12)5-6-9(11)13/h5-7,9,12-13H,3-4H2,1-2H3
InChIKeyYODZYYUMWBJUOM-UHFFFAOYSA-N
XLogP0.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 67768611) is ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(OCC)C=C(O)C=CC1O.
What is the InChIKey of ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YODZYYUMWBJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-15-10(14)11(16-4-2)7-8(12)5-6-9(11)13/h5-7,9,12-13H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67768611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).