[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

C35H63O10P — CID 134767662

About [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134767662) has the molecular formula C35H63O10P and a molecular weight of 674.85 g/mol. Its IUPAC name is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• PubChem CID: 134767662
• Molecular Formula: C35H63O10P
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.42
• IUPAC Name: [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C35H63O10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-14-12-10-8-6-4-2/h5,7,9,11,13,15,32-33,36-37H,3-4,6,8,10,12,14,16-31H2,1-2H3,(H,40,41)/b7-5+,11-9+,15-13+/t32-,33?/m0/s1
• InChIKey: SQQRURDKJWCYNI-ZSIYFPGMSA-N
• XLogP: 8.05
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The IUPAC name of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134767662) is [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

What is the SMILES notation for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The canonical SMILES for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The InChIKey is SQQRURDKJWCYNI-ZSIYFPGMSA-N. The full InChI is InChI=1S/C35H63O10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-14-12-10-8-6-4-2/h5,7,9,11,13,15,32-33,36-37H,3-4,6,8,10,12,14,16-31H2,1-2H3,(H,40,41)/b7-5+,11-9+,15-13+/t32-,33?/m0/s1.

What are the key properties of [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

[1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 674.85 g/mol, XLogP of 8.05, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134767662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).