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

C26H50O10 — CID 59008661

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

2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate (PubChem CID 59008661) has the molecular formula C26H50O10 and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate
• PubChem CID: 59008661
• Molecular Formula: C26H50O10
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.34
• IUPAC Name: 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO
• InChI: InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23-,25+,26-/m1/s1
• InChIKey: HMFKFHLTUCJZJO-LKDGABBGSA-N
• XLogP: 2.00
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate?

The IUPAC name of 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate (CID 59008661) is 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate.

What is the SMILES notation for 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate?

The canonical SMILES for 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOCC(OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO.

What is the InChIKey of 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate?

The InChIKey is HMFKFHLTUCJZJO-LKDGABBGSA-N. The full InChI is InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23-,25+,26-/m1/s1.

What are the key properties of 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate?

2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate has a molecular weight of 522.68 g/mol, XLogP of 2.00, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl dodecanoate is sourced from PubChem (CID 59008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).