tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate

C16H14O10 — CID 54676013

IUPACtetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)=C2C1=C(C(=O)OC)C(=O)C2C(=O)OC
InChIInChI=1S/C16H14O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h7,18H,1-4H3
InChIKeyQAZLKCUHFKTPTH-UHFFFAOYSA-N
MW366.28 g/mol
LogP-0.70
Rot. Bonds4

About tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate

tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate (PubChem CID 54676013) has the molecular formula C16H14O10 and a molecular weight of 366.28 g/mol. Its IUPAC name is tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate
PubChem CID54676013
Molecular FormulaC16H14O10
Molecular Weight366.28 g/mol
Exact Mass366.06
IUPAC Nametetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)=C2C1=C(C(=O)OC)C(=O)C2C(=O)OC
InChIInChI=1S/C16H14O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h7,18H,1-4H3
InChIKeyQAZLKCUHFKTPTH-UHFFFAOYSA-N
XLogP-0.70
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate (CID 54676013) is tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)=C2C1=C(C(=O)OC)C(=O)C2C(=O)OC.
What is the InChIKey of tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate?
The InChIKey is QAZLKCUHFKTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h7,18H,1-4H3.
What are the key properties of tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate?
tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate has a molecular weight of 366.28 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5-hydroxy-2-oxo-1H-pentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 54676013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).