(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate

C14H8O8 — CID 89374506

IUPAC(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate
SMILESCc1ccc(OC(=O)C(=O)C(=O)C(=O)C(=O)C(=O)C=O)cc1
InChIInChI=1S/C14H8O8/c1-7-2-4-8(5-3-7)22-14(21)13(20)12(19)11(18)10(17)9(16)6-15/h2-6H,1H3
InChIKeyIJIYYGVZCABBMW-UHFFFAOYSA-N
MW304.21 g/mol
LogP-1.06
Rot. Bonds7

About (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate

(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate (PubChem CID 89374506) has the molecular formula C14H8O8 and a molecular weight of 304.21 g/mol. Its IUPAC name is (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate
PubChem CID89374506
Molecular FormulaC14H8O8
Molecular Weight304.21 g/mol
Exact Mass304.02
IUPAC Name(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate
SMILESCc1ccc(OC(=O)C(=O)C(=O)C(=O)C(=O)C(=O)C=O)cc1
InChIInChI=1S/C14H8O8/c1-7-2-4-8(5-3-7)22-14(21)13(20)12(19)11(18)10(17)9(16)6-15/h2-6H,1H3
InChIKeyIJIYYGVZCABBMW-UHFFFAOYSA-N
XLogP-1.06
TPSA128.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl) carbonate;ethane
CID 145416039
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) hydrogen carbonate
CID 19016637
(4-methylphenyl) acetate;zinc
CID 159589232
hydroxy (4-methylphenyl) carbonate
CID 142152558
(4-methylphenyl) methylsulfanylformate
CID 14404355
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate?
The IUPAC name of (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate (CID 89374506) is (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate.
What is the SMILES notation for (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate?
The canonical SMILES for (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate is Cc1ccc(OC(=O)C(=O)C(=O)C(=O)C(=O)C(=O)C=O)cc1.
What is the InChIKey of (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate?
The InChIKey is IJIYYGVZCABBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O8/c1-7-2-4-8(5-3-7)22-14(21)13(20)12(19)11(18)10(17)9(16)6-15/h2-6H,1H3.
What are the key properties of (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate?
(4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate has a molecular weight of 304.21 g/mol, XLogP of -1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,3,4,5,6,7-hexaoxoheptanoate is sourced from PubChem (CID 89374506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).