6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate

C54H78O18 — CID 158933563

IUPAC6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
SMILESCOCCOCCOC(=O)CCCCC(=O)OCCOCCOC.COCCOCCOC(=O)CCCCC(=O)OCc1ccccc1.O=C(CCCCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H22O4.C18H26O6.C16H30O8/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18;1-21-11-12-22-13-14-23-17(19)9-5-6-10-18(20)24-15-16-7-3-2-4-8-16;1-19-7-9-21-11-13-23-15(17)5-3-4-6-16(18)24-14-12-22-10-8-20-2/h1-6,9-12H,7-8,13-16H2;2-4,7-8H,5-6,9-15H2,1H3;3-14H2,1-2H3
InChIKeyJJJFVTQATUOJBA-UHFFFAOYSA-N
MW1015.20 g/mol
LogP7.49
Rot. Bonds39

About 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate

6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate (PubChem CID 158933563) has the molecular formula C54H78O18 and a molecular weight of 1015.20 g/mol. Its IUPAC name is 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate.

Molecular Properties

Compound Name6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
PubChem CID158933563
Molecular FormulaC54H78O18
Molecular Weight1015.20 g/mol
Exact Mass1014.52
IUPAC Name6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
SMILESCOCCOCCOC(=O)CCCCC(=O)OCCOCCOC.COCCOCCOC(=O)CCCCC(=O)OCc1ccccc1.O=C(CCCCC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H22O4.C18H26O6.C16H30O8/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18;1-21-11-12-22-13-14-23-17(19)9-5-6-10-18(20)24-15-16-7-3-2-4-8-16;1-19-7-9-21-11-13-23-15(17)5-3-4-6-16(18)24-14-12-22-10-8-20-2/h1-6,9-12H,7-8,13-16H2;2-4,7-8H,5-6,9-15H2,1H3;3-14H2,1-2H3
InChIKeyJJJFVTQATUOJBA-UHFFFAOYSA-N
XLogP7.49
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.20
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
CID 88976024
2-phenylethyl 4-methoxybutanoate
CID 78885647
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl heptadecanoate
CID 522569
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate?
The IUPAC name of 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate (CID 158933563) is 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate.
What is the SMILES notation for 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate?
The canonical SMILES for 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate is COCCOCCOC(=O)CCCCC(=O)OCCOCCOC.COCCOCCOC(=O)CCCCC(=O)OCc1ccccc1.O=C(CCCCC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate?
The InChIKey is JJJFVTQATUOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4.C18H26O6.C16H30O8/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18;1-21-11-12-22-13-14-23-17(19)9-5-6-10-18(20)24-15-16-7-3-2-4-8-16;1-19-7-9-21-11-13-23-15(17)5-3-4-6-16(18)24-14-12-22-10-8-20-2/h1-6,9-12H,7-8,13-16H2;2-4,7-8H,5-6,9-15H2,1H3;3-14H2,1-2H3.
What are the key properties of 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate?
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate has a molecular weight of 1015.20 g/mol, XLogP of 7.49, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate is sourced from PubChem (CID 158933563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).