[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate

C24H34O6 — CID 174436867

IUPAC[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1ccc(OC(=O)C(C)(C)CCC(C)C=O)cc1
InChIInChI=1S/C24H34O6/c1-17(16-25)11-13-24(4,5)22(28)30-20-9-7-18(8-10-20)15-19(26)12-14-23(2,3)21(27)29-6/h7-10,16-17H,11-15H2,1-6H3
InChIKeyWXDDQHVZLHPGDZ-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.32
Rot. Bonds12

About [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate

[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate (PubChem CID 174436867) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate.

Molecular Properties

Compound Name[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate
PubChem CID174436867
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1ccc(OC(=O)C(C)(C)CCC(C)C=O)cc1
InChIInChI=1S/C24H34O6/c1-17(16-25)11-13-24(4,5)22(28)30-20-9-7-18(8-10-20)15-19(26)12-14-23(2,3)21(27)29-6/h7-10,16-17H,11-15H2,1-6H3
InChIKeyWXDDQHVZLHPGDZ-UHFFFAOYSA-N
XLogP4.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
CID 143079817
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
CID 10291911
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
CID 143947797
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
methyl 5-(4-formylphenoxy)-2,2-dimethylpentanoate
CID 15599127
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
CID 23390563
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
methyl 2,2-dimethyl-3-[4-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 79630272

Frequently Asked Questions

What is the IUPAC name of [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate?
The IUPAC name of [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate (CID 174436867) is [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate.
What is the SMILES notation for [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate?
The canonical SMILES for [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate is COC(=O)C(C)(C)CCC(=O)Cc1ccc(OC(=O)C(C)(C)CCC(C)C=O)cc1.
What is the InChIKey of [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate?
The InChIKey is WXDDQHVZLHPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-17(16-25)11-13-24(4,5)22(28)30-20-9-7-18(8-10-20)15-19(26)12-14-23(2,3)21(27)29-6/h7-10,16-17H,11-15H2,1-6H3.
What are the key properties of [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate?
[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate has a molecular weight of 418.53 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate is sourced from PubChem (CID 174436867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).