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

C11H16O5 — CID 139747089

IUPACethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CC(O)=CC1OCC
InChIInChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-7,9,12,14H,3-4H2,1-2H3
InChIKeyPXBDCVFNOYGNFJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 139747089) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID139747089
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CC(O)=CC1OCC
InChIInChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-7,9,12,14H,3-4H2,1-2H3
InChIKeyPXBDCVFNOYGNFJ-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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Related Compounds

(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
CID 440977
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
CID 440414
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156
(1S,6R)-1,6-Dihydroxy-2,4-cyclohexadiene-1-carboxylic acid
CID 3082341
Cis 3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10103604
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10397240
methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 10654702
(1R,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 54208319
(1S,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 69033181
1,2,4-Trihydroxybenzoic acid
CID 129663271

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 139747089) is ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1(O)C=CC(O)=CC1OCC.
What is the InChIKey of ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is PXBDCVFNOYGNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-7,9,12,14H,3-4H2,1-2H3.
What are the key properties of ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 6-ethoxy-1,4-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 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 139747089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).