2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate

C25H32O6 — CID 126731074

IUPAC2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
SMILESCC(=O)OCCOc1c(C)cc(Cc2cc(C)c(OCCOC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C25H32O6/c1-16-11-22(12-17(2)24(16)30-9-7-28-20(5)26)15-23-13-18(3)25(19(4)14-23)31-10-8-29-21(6)27/h11-14H,7-10,15H2,1-6H3
InChIKeyPZNZRUGEWBUUAG-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.39
Rot. Bonds10

About 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate

2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate (PubChem CID 126731074) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
PubChem CID126731074
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
SMILESCC(=O)OCCOc1c(C)cc(Cc2cc(C)c(OCCOC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C25H32O6/c1-16-11-22(12-17(2)24(16)30-9-7-28-20(5)26)15-23-13-18(3)25(19(4)14-23)31-10-8-29-21(6)27/h11-14H,7-10,15H2,1-6H3
InChIKeyPZNZRUGEWBUUAG-UHFFFAOYSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate 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

[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
CID 22899382
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
5-ethyl-2-(2-methoxyethoxy)-1,3-dimethylbenzene
CID 174787766
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
(2R)-1-[4-[[4-[(2R)-2-aminopropoxy]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]propan-2-amine
CID 10270525
(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
2-[2-[4-[[3,5-dimethyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]methyl]-2,6-dimethylphenoxy]ethyl]oxirane
CID 87442298
2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
CID 142654793
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471375
2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethyl acetate
CID 102051802
2-[4-(3-fluoropropoxy)-3,5-dimethylphenyl]ethanamine
CID 81113900

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate?
The IUPAC name of 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate (CID 126731074) is 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate is CC(=O)OCCOc1c(C)cc(Cc2cc(C)c(OCCOC(C)=O)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate?
The InChIKey is PZNZRUGEWBUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-16-11-22(12-17(2)24(16)30-9-7-28-20(5)26)15-23-13-18(3)25(19(4)14-23)31-10-8-29-21(6)27/h11-14H,7-10,15H2,1-6H3.
What are the key properties of 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate?
2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate has a molecular weight of 428.53 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate is sourced from PubChem (CID 126731074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).