[(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid

C37H71O8P — CID 87139964

About [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid

[(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid (PubChem CID 87139964) has the molecular formula C37H71O8P and a molecular weight of 674.94 g/mol. Its IUPAC name is [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid
• PubChem CID: 87139964
• Molecular Formula: C37H71O8P
• Molecular Weight: 674.94 g/mol
• Exact Mass: 674.49
• IUPAC Name: [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)C(O)(C(=O)CCCCCCCCCCCCCCC)P(=O)(O)O
• InChI: InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)45-35(33-38)37(41,46(42,43)44)34(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38,41H,3-16,19-33H2,1-2H3,(H2,42,43,44)/b18-17-/t35-,37?/m0/s1
• InChIKey: XWLYTIUYHZLPLG-RCUJZKDXSA-N
• XLogP: 9.84
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.94
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid?

The IUPAC name of [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid (CID 87139964) is [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid.

What is the SMILES notation for [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid?

The canonical SMILES for [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)C(O)(C(=O)CCCCCCCCCCCCCCC)P(=O)(O)O.

What is the InChIKey of [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid?

The InChIKey is XWLYTIUYHZLPLG-RCUJZKDXSA-N. The full InChI is InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)45-35(33-38)37(41,46(42,43)44)34(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38,41H,3-16,19-33H2,1-2H3,(H2,42,43,44)/b18-17-/t35-,37?/m0/s1.

What are the key properties of [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid?

[(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid has a molecular weight of 674.94 g/mol, XLogP of 9.84, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid is sourced from PubChem (CID 87139964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).