(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate

C20H24O3 — CID 23011778

IUPAC(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C20H24O3/c1-14(2)12-13-22-18-10-8-17(9-11-18)20(21)23-19-15(3)6-5-7-16(19)4/h5-11,14H,12-13H2,1-4H3
InChIKeyUHHPXKJAWDNZCN-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.95
Rot. Bonds6

About (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate

(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate (PubChem CID 23011778) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
PubChem CID23011778
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
SMILESCc1cccc(C)c1OC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C20H24O3/c1-14(2)12-13-22-18-10-8-17(9-11-18)20(21)23-19-15(3)6-5-7-16(19)4/h5-11,14H,12-13H2,1-4H3
InChIKeyUHHPXKJAWDNZCN-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate 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

(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
(4-bromo-2-methylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011775
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
2-(2,6-dimethylphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949731
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate?
The IUPAC name of (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate (CID 23011778) is (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate?
The canonical SMILES for (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate is Cc1cccc(C)c1OC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate?
The InChIKey is UHHPXKJAWDNZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-14(2)12-13-22-18-10-8-17(9-11-18)20(21)23-19-15(3)6-5-7-16(19)4/h5-11,14H,12-13H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate?
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate has a molecular weight of 312.41 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 23011778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).