butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate

C15H20O6 — CID 91699297

IUPACbutyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H20O6/c1-3-4-9-20-14(16)10-19-11-15(17)21-13-7-5-12(18-2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMYTSOLABFJNCKP-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.96
Rot. Bonds9

About butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate

butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (PubChem CID 91699297) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
PubChem CID91699297
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namebutyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C15H20O6/c1-3-4-9-20-14(16)10-19-11-15(17)21-13-7-5-12(18-2)6-8-13/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMYTSOLABFJNCKP-UHFFFAOYSA-N
XLogP1.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.96
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

hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703098

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (CID 91699297) is butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is CCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The InChIKey is MYTSOLABFJNCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-4-9-20-14(16)10-19-11-15(17)21-13-7-5-12(18-2)6-8-13/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate has a molecular weight of 296.32 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91699297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).