(2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid

C42H80O7 — CID 123643635

About (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid

(2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid (PubChem CID 123643635) has the molecular formula C42H80O7 and a molecular weight of 697.09 g/mol. Its IUPAC name is (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid.

Molecular Properties

• Compound Name: (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid
• PubChem CID: 123643635
• Molecular Formula: C42H80O7
• Molecular Weight: 697.09 g/mol
• Exact Mass: 696.59
• IUPAC Name: (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid
• SMILES: CCCCCCCCC=CCCCCCCCCO[C@@](CCCCCCCCC=CCCCCCCCC)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(41(47)48,40(46)39(45)38(44)37-43)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-40,43-46H,3-16,21-37H2,1-2H3,(H,47,48)/t38-,39-,40+,42-/m1/s1
• InChIKey: WUTFWNGHHNUSOS-ZMASXJBXSA-N
• XLogP: 10.37
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.09
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid?

The IUPAC name of (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid (CID 123643635) is (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid.

What is the SMILES notation for (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid?

The canonical SMILES for (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid is CCCCCCCCC=CCCCCCCCCO[C@@](CCCCCCCCC=CCCCCCCCC)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid?

The InChIKey is WUTFWNGHHNUSOS-ZMASXJBXSA-N. The full InChI is InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(41(47)48,40(46)39(45)38(44)37-43)49-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-40,43-46H,3-16,21-37H2,1-2H3,(H,47,48)/t38-,39-,40+,42-/m1/s1.

What are the key properties of (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid?

(2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid has a molecular weight of 697.09 g/mol, XLogP of 10.37, 38 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-octadec-9-enoxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icos-11-enoic acid is sourced from PubChem (CID 123643635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).