2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate

C36H70O13 — CID 10146811

IUPAC2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOCCOCC(OCCOCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCOCCO
InChIInChI=1S/C36H70O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)47-28-25-43-22-23-44-30-32(46-27-24-41-19-16-37)36-35(48-29-26-42-20-17-38)33(31-49-36)45-21-18-39/h32-33,35-39H,2-31H2,1H3/t32?,33-,35+,36-/m1/s1
InChIKeyRSSXARKOBCCZMA-KOIFCZDHSA-N
MW710.94 g/mol
LogP3.61
Rot. Bonds38

About 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate

2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate (PubChem CID 10146811) has the molecular formula C36H70O13 and a molecular weight of 710.94 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate
PubChem CID10146811
Molecular FormulaC36H70O13
Molecular Weight710.94 g/mol
Exact Mass710.48
IUPAC Name2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCOCCOCC(OCCOCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCOCCO
InChIInChI=1S/C36H70O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)47-28-25-43-22-23-44-30-32(46-27-24-41-19-16-37)36-35(48-29-26-42-20-17-38)33(31-49-36)45-21-18-39/h32-33,35-39H,2-31H2,1H3/t32?,33-,35+,36-/m1/s1
InChIKeyRSSXARKOBCCZMA-KOIFCZDHSA-N
XLogP3.61
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.94
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate?
The IUPAC name of 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate (CID 10146811) is 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate.
What is the SMILES notation for 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate?
The canonical SMILES for 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCOCCOCC(OCCOCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCOCCO.
What is the InChIKey of 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate?
The InChIKey is RSSXARKOBCCZMA-KOIFCZDHSA-N. The full InChI is InChI=1S/C36H70O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(40)47-28-25-43-22-23-44-30-32(46-27-24-41-19-16-37)36-35(48-29-26-42-20-17-38)33(31-49-36)45-21-18-39/h32-33,35-39H,2-31H2,1H3/t32?,33-,35+,36-/m1/s1.
What are the key properties of 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate?
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate has a molecular weight of 710.94 g/mol, XLogP of 3.61, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-[(2R,3S,4R)-4-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]ethoxy]ethoxy]ethyl hexadecanoate is sourced from PubChem (CID 10146811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).