[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate

C25H32O4 — CID 22899382

IUPAC[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)CCCCOc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C25H32O4/c1-16-11-22(12-17(2)24(16)28-10-8-7-9-20(5)26)15-23-13-18(3)25(19(4)14-23)29-21(6)27/h11-14H,7-10,15H2,1-6H3
InChIKeyUCICBWQVNVJDFA-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.57
Rot. Bonds9

About [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate

[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate (PubChem CID 22899382) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
PubChem CID22899382
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
SMILESCC(=O)CCCCOc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C25H32O4/c1-16-11-22(12-17(2)24(16)28-10-8-7-9-20(5)26)15-23-13-18(3)25(19(4)14-23)29-21(6)27/h11-14H,7-10,15H2,1-6H3
InChIKeyUCICBWQVNVJDFA-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate (CID 22899382) is [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate is CC(=O)CCCCOc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C.
What is the InChIKey of [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is UCICBWQVNVJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-16-11-22(12-17(2)24(16)28-10-8-7-9-20(5)26)15-23-13-18(3)25(19(4)14-23)29-21(6)27/h11-14H,7-10,15H2,1-6H3.
What are the key properties of [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate?
[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 396.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 22899382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).