2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate

C18H28O4 — CID 122599570

IUPAC2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate
SMILESCCC(C)c1ccc(OC(C)CCOCCOC(C)=O)cc1
InChIInChI=1S/C18H28O4/c1-5-14(2)17-6-8-18(9-7-17)22-15(3)10-11-20-12-13-21-16(4)19/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyKXJKDGYXQXHHJM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.94
Rot. Bonds10

About 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate

2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate (PubChem CID 122599570) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate
PubChem CID122599570
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate
SMILESCCC(C)c1ccc(OC(C)CCOCCOC(C)=O)cc1
InChIInChI=1S/C18H28O4/c1-5-14(2)17-6-8-18(9-7-17)22-15(3)10-11-20-12-13-21-16(4)19/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyKXJKDGYXQXHHJM-UHFFFAOYSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(4-butan-2-ylphenoxy)butoxy]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

(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
[(3R)-3-phenylbutyl] acetate
CID 12598598
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
CID 89342299

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate?
The IUPAC name of 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate (CID 122599570) is 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate.
What is the SMILES notation for 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate?
The canonical SMILES for 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate is CCC(C)c1ccc(OC(C)CCOCCOC(C)=O)cc1.
What is the InChIKey of 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate?
The InChIKey is KXJKDGYXQXHHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-14(2)17-6-8-18(9-7-17)22-15(3)10-11-20-12-13-21-16(4)19/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate?
2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate has a molecular weight of 308.42 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butan-2-ylphenoxy)butoxy]ethyl acetate is sourced from PubChem (CID 122599570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).