butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate

C16H20O6 — CID 91710355

IUPACbutyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C16H20O6/c1-3-4-9-21-15(18)10-20-11-16(19)22-14-8-6-5-7-13(14)12(2)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeyCTNVLYZEVOPPNW-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.15
Rot. Bonds9

About butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate

butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (PubChem CID 91710355) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
PubChem CID91710355
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namebutyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C16H20O6/c1-3-4-9-21-15(18)10-20-11-16(19)22-14-8-6-5-7-13(14)12(2)17/h5-8H,3-4,9-11H2,1-2H3
InChIKeyCTNVLYZEVOPPNW-UHFFFAOYSA-N
XLogP2.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710435
heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710430
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
propyl 2-(2-acetylphenoxy)acetate
CID 82312019
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
(2-acetylphenyl) 2-(2-methylphenoxy)acetate
CID 15211367
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
(2-acetylphenyl) 2-bromoacetate
CID 58158821

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate (CID 91710355) is butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is CCCCOC(=O)COCC(=O)Oc1ccccc1C(C)=O.
What is the InChIKey of butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
The InChIKey is CTNVLYZEVOPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-4-9-21-15(18)10-20-11-16(19)22-14-8-6-5-7-13(14)12(2)17/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate?
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate has a molecular weight of 308.33 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91710355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).