[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate

C25H34O3 — CID 122522934

IUPAC[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate
SMILESCCC(C)Oc1c(C)cc(-c2cc(C)c(OC(=O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C25H34O3/c1-10-19(6)27-22-15(2)11-20(12-16(22)3)21-13-17(4)23(18(5)14-21)28-24(26)25(7,8)9/h11-14,19H,10H2,1-9H3
InChIKeyQPPVZNJRLJRQJE-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.72
Rot. Bonds5

About [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate

[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate (PubChem CID 122522934) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate
PubChem CID122522934
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate
SMILESCCC(C)Oc1c(C)cc(-c2cc(C)c(OC(=O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C25H34O3/c1-10-19(6)27-22-15(2)11-20(12-16(22)3)21-13-17(4)23(18(5)14-21)28-24(26)25(7,8)9/h11-14,19H,10H2,1-9H3
InChIKeyQPPVZNJRLJRQJE-UHFFFAOYSA-N
XLogP6.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate 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-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate (CID 122522934) is [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate is CCC(C)Oc1c(C)cc(-c2cc(C)c(OC(=O)C(C)(C)C)c(C)c2)cc1C.
What is the InChIKey of [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate?
The InChIKey is QPPVZNJRLJRQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-10-19(6)27-22-15(2)11-20(12-16(22)3)21-13-17(4)23(18(5)14-21)28-24(26)25(7,8)9/h11-14,19H,10H2,1-9H3.
What are the key properties of [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate?
[4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate has a molecular weight of 382.54 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butan-2-yloxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).