(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate

C13H10O6 — CID 89374582

IUPAC(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate
SMILESCc1ccc(COC(=O)C(=O)C(=O)C(=O)C=O)cc1
InChIInChI=1S/C13H10O6/c1-8-2-4-9(5-3-8)7-19-13(18)12(17)11(16)10(15)6-14/h2-6H,7H2,1H3
InChIKeyLQRCGWHCCIJQGW-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.06
Rot. Bonds6

About (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate

(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate (PubChem CID 89374582) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate
PubChem CID89374582
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate
SMILESCc1ccc(COC(=O)C(=O)C(=O)C(=O)C=O)cc1
InChIInChI=1S/C13H10O6/c1-8-2-4-9(5-3-8)7-19-13(18)12(17)11(16)10(15)6-14/h2-6H,7H2,1H3
InChIKeyLQRCGWHCCIJQGW-UHFFFAOYSA-N
XLogP-0.06
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate?
The IUPAC name of (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate (CID 89374582) is (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate.
What is the SMILES notation for (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate?
The canonical SMILES for (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate is Cc1ccc(COC(=O)C(=O)C(=O)C(=O)C=O)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate?
The InChIKey is LQRCGWHCCIJQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-8-2-4-9(5-3-8)7-19-13(18)12(17)11(16)10(15)6-14/h2-6H,7H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate?
(4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate has a molecular weight of 262.22 g/mol, XLogP of -0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,3,4,5-tetraoxopentanoate is sourced from PubChem (CID 89374582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).