1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate

C10H12O6 — CID 54703006

IUPACdimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(CC(=C(C1)O)C(=O)OC)O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3
InChIKeyXZBODPPGVQZFEG-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.10
Rot. Bonds4

About 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate

1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 54703006) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Name1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID54703006
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCOC(=O)C1=C(CC(=C(C1)O)C(=O)OC)O
InChIInChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3
InChIKeyXZBODPPGVQZFEG-UHFFFAOYSA-N
XLogP1.10
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity352

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 54679331
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester, ion(2-), sodium (1:2)
CID 73557152
2,5-Dihydroxycyclohexa-1,4-diene-1,4-dicarboxylic acid
CID 54675953
2-Isopropylidenesuccinic acid mono-ethyl ester
CID 12252003
5,6,6-Trimethyl-2-oxo-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 12322455
Methyl 2-(5-hydroxy-2-oxopyran-4-yl)acetate
CID 90959815
Dimethyl 4-hydroxy-2-methylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 54707939
2-(4-Hydroxy-2-methyl-6-oxopyran-3-yl)acetic acid
CID 54724094
2-Isopropylidenesuccinic acid 1-methyl ester
CID 10977723
2-Cyclohexylidenesuccinic acid 1-methyl ester
CID 12735034
3-Cyclopentylidene-4-methoxy-4-oxobutanoic acid
CID 14907271
4-Ethyl-2,5-dihydro-5-oxo-3-furanacetic Acid
CID 24976533

Frequently Asked Questions

What is the IUPAC name of 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate (CID 54703006) is dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate is COC(=O)C1=C(CC(=C(C1)O)C(=O)OC)O.
What is the InChIKey of 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is XZBODPPGVQZFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h11-12H,3-4H2,1-2H3.
What are the key properties of 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Dimethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 54703006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).