ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate

C16H22O6 — CID 86752782

IUPACethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1c(OC)cc(C(C)=O)cc1OC
InChIInChI=1S/C16H22O6/c1-5-21-15(18)7-6-8-22-16-13(19-3)9-12(11(2)17)10-14(16)20-4/h9-10H,5-8H2,1-4H3
InChIKeyYPNQXNBSDGOISQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.63
Rot. Bonds9

About ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate

ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate (PubChem CID 86752782) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
PubChem CID86752782
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
SMILESCCOC(=O)CCCOc1c(OC)cc(C(C)=O)cc1OC
InChIInChI=1S/C16H22O6/c1-5-21-15(18)7-6-8-22-16-13(19-3)9-12(11(2)17)10-14(16)20-4/h9-10H,5-8H2,1-4H3
InChIKeyYPNQXNBSDGOISQ-UHFFFAOYSA-N
XLogP2.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 4-(2,3-dimethoxy-5-nitrophenoxy)butanoate
CID 59442402
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-[2,6-dimethoxy-4-[(2R,4R)-2-(3,4,5-trimethoxyphenyl)-1,3-dithiolan-4-yl]phenoxy]butanoate
CID 54546793
ethyl 3-(5-acetyl-2,3-dimethoxyphenyl)octanoate
CID 54041171
6-(2,6-dimethoxy-4-methylphenoxy)hexan-3-one
CID 106802063
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
4-butoxy-3,5-dimethoxybenzamide
CID 3027029
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate?
The IUPAC name of ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate (CID 86752782) is ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate is CCOC(=O)CCCOc1c(OC)cc(C(C)=O)cc1OC.
What is the InChIKey of ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate?
The InChIKey is YPNQXNBSDGOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-21-15(18)7-6-8-22-16-13(19-3)9-12(11(2)17)10-14(16)20-4/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate?
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate has a molecular weight of 310.35 g/mol, XLogP of 2.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate is sourced from PubChem (CID 86752782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).