5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid

C16H16Cl2O4 — CID 88612128

IUPAC5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid
SMILESCc1cccc(C(=O)C(=O)C(Cl)=C(Cl)C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H16Cl2O4/c1-8-6-5-7-9(10(8)16(2,3)4)13(19)14(20)11(17)12(18)15(21)22/h5-7H,1-4H3,(H,21,22)
InChIKeyOYJNPOHAKHUZPS-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.82
Rot. Bonds4

About 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid

5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid (PubChem CID 88612128) has the molecular formula C16H16Cl2O4 and a molecular weight of 343.21 g/mol. Its IUPAC name is 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid.

Molecular Properties

Compound Name5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid
PubChem CID88612128
Molecular FormulaC16H16Cl2O4
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Name5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid
SMILESCc1cccc(C(=O)C(=O)C(Cl)=C(Cl)C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H16Cl2O4/c1-8-6-5-7-9(10(8)16(2,3)4)13(19)14(20)11(17)12(18)15(21)22/h5-7H,1-4H3,(H,21,22)
InChIKeyOYJNPOHAKHUZPS-UHFFFAOYSA-N
XLogP3.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
CID 90395230
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
2-(2-tert-butyl-3-prop-2-enylphenyl)-2-oxoacetic acid
CID 70313818
2,3-ditert-butylbenzoic acid
CID 19875149
bis[3-methyl-2-(trifluoromethyl)phenyl]methanone
CID 139698418
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216
2-tert-butyl-3-methoxybenzoyl chloride
CID 143795822
2-(2,6-dimethylphenyl)-2,2-difluoroacetic acid
CID 91654271
2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
CID 66780485
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid?
The IUPAC name of 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid (CID 88612128) is 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid.
What is the SMILES notation for 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid?
The canonical SMILES for 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid is Cc1cccc(C(=O)C(=O)C(Cl)=C(Cl)C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid?
The InChIKey is OYJNPOHAKHUZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4/c1-8-6-5-7-9(10(8)16(2,3)4)13(19)14(20)11(17)12(18)15(21)22/h5-7H,1-4H3,(H,21,22).
What are the key properties of 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid?
5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid has a molecular weight of 343.21 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-3-methylphenyl)-2,3-dichloro-4,5-dioxopent-2-enoic acid is sourced from PubChem (CID 88612128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).