2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

C22H26O3 — CID 23216116

IUPAC2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
SMILESCC(C)(C)C1=CC(=Cc2ccccc2C(=O)O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H26O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)11-15-9-7-8-10-16(15)20(24)25/h7-13H,1-6H3,(H,24,25)
InChIKeyNLKIWBIYNIHUAT-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.30
Rot. Bonds2

About 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid

2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid (PubChem CID 23216116) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
PubChem CID23216116
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
SMILESCC(C)(C)C1=CC(=Cc2ccccc2C(=O)O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C22H26O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)11-15-9-7-8-10-16(15)20(24)25/h7-13H,1-6H3,(H,24,25)
InChIKeyNLKIWBIYNIHUAT-UHFFFAOYSA-N
XLogP5.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid (CID 23216116) is 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid is CC(C)(C)C1=CC(=Cc2ccccc2C(=O)O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
The InChIKey is NLKIWBIYNIHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-21(2,3)17-12-14(13-18(19(17)23)22(4,5)6)11-15-9-7-8-10-16(15)20(24)25/h7-13H,1-6H3,(H,24,25).
What are the key properties of 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid?
2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid is sourced from PubChem (CID 23216116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).