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

C17H24O6 — CID 91712216

IUPAChexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H24O6/c1-3-4-5-6-11-22-16(18)12-21-13-17(19)23-15-9-7-14(20-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyDOTIUAQKNCBUOH-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.74
Rot. Bonds11

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

hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (PubChem CID 91712216) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namehexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
PubChem CID91712216
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namehexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C17H24O6/c1-3-4-5-6-11-22-16(18)12-21-13-17(19)23-15-9-7-14(20-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyDOTIUAQKNCBUOH-UHFFFAOYSA-N
XLogP2.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.74
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

octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
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 hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The IUPAC name of hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate (CID 91712216) is hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is CCCCCCOC(=O)COCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
The InChIKey is DOTIUAQKNCBUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-3-4-5-6-11-22-16(18)12-21-13-17(19)23-15-9-7-14(20-2)8-10-15/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate?
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate has a molecular weight of 324.37 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91712216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).