4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate

C26H42O11 — CID 88976024

IUPAC4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
SMILESCOCCOCCOCCOCCOCCOCOC(=O)CCC(=O)OCCCOCc1ccccc1
InChIInChI=1S/C26H42O11/c1-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21-35-23-37-26(28)9-8-25(27)36-11-5-10-34-22-24-6-3-2-4-7-24/h2-4,6-7H,5,8-23H2,1H3
InChIKeySHIMDFSIJFUFHN-UHFFFAOYSA-N
MW530.61 g/mol
LogP2.15
Rot. Bonds26

About 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate

4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate (PubChem CID 88976024) has the molecular formula C26H42O11 and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
PubChem CID88976024
Molecular FormulaC26H42O11
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC Name4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate
SMILESCOCCOCCOCCOCCOCCOCOC(=O)CCC(=O)OCCCOCc1ccccc1
InChIInChI=1S/C26H42O11/c1-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21-35-23-37-26(28)9-8-25(27)36-11-5-10-34-22-24-6-3-2-4-7-24/h2-4,6-7H,5,8-23H2,1H3
InChIKeySHIMDFSIJFUFHN-UHFFFAOYSA-N
XLogP2.15
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] butanedioate
CID 71416841
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-(2-methoxyethoxy)ethanol;2-phenylmethoxyethanol
CID 138692115
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
3-(2-methoxyethoxy)propyl 3-(2-aminophenyl)propanoate
CID 107273933
methyl 8-phenylmethoxyoctanoate
CID 562206

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate?
The IUPAC name of 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate (CID 88976024) is 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate.
What is the SMILES notation for 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate?
The canonical SMILES for 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate is COCCOCCOCCOCCOCCOCOC(=O)CCC(=O)OCCCOCc1ccccc1.
What is the InChIKey of 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate?
The InChIKey is SHIMDFSIJFUFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O11/c1-29-12-13-30-14-15-31-16-17-32-18-19-33-20-21-35-23-37-26(28)9-8-25(27)36-11-5-10-34-22-24-6-3-2-4-7-24/h2-4,6-7H,5,8-23H2,1H3.
What are the key properties of 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate?
4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate has a molecular weight of 530.61 g/mol, XLogP of 2.15, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl] 1-O-(3-phenylmethoxypropyl) butanedioate is sourced from PubChem (CID 88976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).