6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal

C22H30O4 — CID 10291911

IUPAC6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
SMILESCC(C)(C=O)CCC(=O)Cc1ccc(CC(=O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C22H30O4/c1-21(2,15-23)11-9-19(25)13-17-5-7-18(8-6-17)14-20(26)10-12-22(3,4)16-24/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLPADBQJKDUPBHS-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.92
Rot. Bonds12

About 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal

6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal (PubChem CID 10291911) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal.

Molecular Properties

Compound Name6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
PubChem CID10291911
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
SMILESCC(C)(C=O)CCC(=O)Cc1ccc(CC(=O)CCC(C)(C)C=O)cc1
InChIInChI=1S/C22H30O4/c1-21(2,15-23)11-9-19(25)13-17-5-7-18(8-6-17)14-20(26)10-12-22(3,4)16-24/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLPADBQJKDUPBHS-UHFFFAOYSA-N
XLogP3.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
CID 143079817
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
7-amino-1-(4-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574767
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
5,5,5-trifluoro-1-(4-fluorophenyl)pentan-2-one
CID 64565924
7-amino-5,5-dimethyl-1-phenylheptan-2-one
CID 116574700

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal?
The IUPAC name of 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal (CID 10291911) is 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal.
What is the SMILES notation for 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal?
The canonical SMILES for 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal is CC(C)(C=O)CCC(=O)Cc1ccc(CC(=O)CCC(C)(C)C=O)cc1.
What is the InChIKey of 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal?
The InChIKey is LPADBQJKDUPBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-21(2,15-23)11-9-19(25)13-17-5-7-18(8-6-17)14-20(26)10-12-22(3,4)16-24/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal?
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal has a molecular weight of 358.48 g/mol, XLogP of 3.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal is sourced from PubChem (CID 10291911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).