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

C33H64O14 — CID 58226406

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

2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate (PubChem CID 58226406) has the molecular formula C33H64O14 and a molecular weight of 684.86 g/mol. Its IUPAC name is 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate.

Molecular Properties

• Compound Name: 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate
• PubChem CID: 58226406
• Molecular Formula: C33H64O14
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.43
• IUPAC Name: 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCCOCCOC(OCCOCCO)[C@H]1OCC(OCCOCCO)C1OCCOCCO
• InChI: InChI=1S/C33H64O14/c1-2-3-4-5-6-7-8-9-10-11-30(37)43-24-19-41-22-27-46-33(45-26-21-40-17-14-36)32-31(44-25-20-39-16-13-35)29(28-47-32)42-23-18-38-15-12-34/h29,31-36H,2-28H2,1H3/t29?,31?,32-,33?/m0/s1
• InChIKey: ABABLTMVFIUQMW-ALDHCMIHSA-N
• XLogP: 2.02
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate (CID 58226406) is 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate.

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

The canonical SMILES for 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOCCOC(OCCOCCO)[C@H]1OCC(OCCOCCO)C1OCCOCCO.

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

The InChIKey is ABABLTMVFIUQMW-ALDHCMIHSA-N. The full InChI is InChI=1S/C33H64O14/c1-2-3-4-5-6-7-8-9-10-11-30(37)43-24-19-41-22-27-46-33(45-26-21-40-17-14-36)32-31(44-25-20-39-16-13-35)29(28-47-32)42-23-18-38-15-12-34/h29,31-36H,2-28H2,1H3/t29?,31?,32-,33?/m0/s1.

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

2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate has a molecular weight of 684.86 g/mol, XLogP of 2.02, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S)-3,4-bis[2-(2-hydroxyethoxy)ethoxy]oxolan-2-yl]-[2-(2-hydroxyethoxy)ethoxy]methoxy]ethoxy]ethyl dodecanoate is sourced from PubChem (CID 58226406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).