[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate

C25H34O3 — CID 89007869

IUPAC[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate
SMILESCCC(C)(CC)Oc1ccc(Cc2ccc(OC(=O)C(C)C)c(C)c2)cc1C
InChIInChI=1S/C25H34O3/c1-8-25(7,9-2)28-23-13-11-21(15-19(23)6)16-20-10-12-22(18(5)14-20)27-24(26)17(3)4/h10-15,17H,8-9,16H2,1-7H3
InChIKeyBDEPFYODYTUKJR-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.41
Rot. Bonds8

About [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate

[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate (PubChem CID 89007869) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate
PubChem CID89007869
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate
SMILESCCC(C)(CC)Oc1ccc(Cc2ccc(OC(=O)C(C)C)c(C)c2)cc1C
InChIInChI=1S/C25H34O3/c1-8-25(7,9-2)28-23-13-11-21(15-19(23)6)16-20-10-12-22(18(5)14-20)27-24(26)17(3)4/h10-15,17H,8-9,16H2,1-7H3
InChIKeyBDEPFYODYTUKJR-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-methyl-4-[9-[3-methyl-4-(3-methylhexan-3-yloxy)phenyl]fluoren-9-yl]phenyl] 2-methylpropanoate
CID 66810086
[2-methyl-4-[2-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] 2-ethyl-2-methylbutanoate
CID 89426205
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
ethyl 2-[4-(2-aminopropyl)-2-methylphenoxy]-2-methylpropanoate
CID 69346234
[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl] 2-methylpropanoate
CID 58090190
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
ethyl 2-[4-(1-aminoethyl)-2-methylphenoxy]-2-methylpropanoate
CID 20766027
2-chloro-3-methyl-6-(3-methylpentan-3-yloxy)benzamide
CID 23204946
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]propanoic acid
CID 69346277

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate (CID 89007869) is [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate is CCC(C)(CC)Oc1ccc(Cc2ccc(OC(=O)C(C)C)c(C)c2)cc1C.
What is the InChIKey of [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate?
The InChIKey is BDEPFYODYTUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-8-25(7,9-2)28-23-13-11-21(15-19(23)6)16-20-10-12-22(18(5)14-20)27-24(26)17(3)4/h10-15,17H,8-9,16H2,1-7H3.
What are the key properties of [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate?
[2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate has a molecular weight of 382.54 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 89007869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).