2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate

C32H60O10 — CID 124585966

About 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate

2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate (PubChem CID 124585966) has the molecular formula C32H60O10 and a molecular weight of 604.82 g/mol. Its IUPAC name is 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
• PubChem CID: 124585966
• Molecular Formula: C32H60O10
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.42
• IUPAC Name: 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@@H]1OCCO
• InChI: InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9-/t28-,29+,31-,32-/m0/s1
• InChIKey: HDTIFOGXOGLRCB-BOUWVVBKSA-N
• XLogP: 4.11
• TPSA: 133.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate?

The IUPAC name of 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate (CID 124585966) is 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate.

What is the SMILES notation for 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate?

The canonical SMILES for 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@H](OCCO)[C@@H]1OC[C@@H](OCCO)[C@@H]1OCCO.

What is the InChIKey of 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate?

The InChIKey is HDTIFOGXOGLRCB-BOUWVVBKSA-N. The full InChI is InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9-/t28-,29+,31-,32-/m0/s1.

What are the key properties of 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate?

2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate has a molecular weight of 604.82 g/mol, XLogP of 4.11, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(2S,3S,4R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 124585966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).