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

C19H28O6 — CID 91712140

IUPACoctyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-24-18(20)14-23-15-19(21)25-17-11-9-16(22-2)10-12-17/h9-12H,3-8,13-15H2,1-2H3
InChIKeyRKYIHYKZYBJMLD-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.52
Rot. Bonds13

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

octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (PubChem CID 91712140) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameoctyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
PubChem CID91712140
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nameoctyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-24-18(20)14-23-15-19(21)25-17-11-9-16(22-2)10-12-17/h9-12H,3-8,13-15H2,1-2H3
InChIKeyRKYIHYKZYBJMLD-UHFFFAOYSA-N
XLogP3.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.52
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
butyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91699297
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
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
icosyl 4-methoxybenzoate
CID 71438594
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (CID 91712140) is octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is CCCCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The InChIKey is RKYIHYKZYBJMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-24-18(20)14-23-15-19(21)25-17-11-9-16(22-2)10-12-17/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate has a molecular weight of 352.43 g/mol, XLogP of 3.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91712140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).