[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate

C23H41O6P — CID 10095000

IUPAC[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COP(=O)(O)O
InChIInChI=1S/C23H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(21-24)22-29-30(25,26)27/h6-7,9-10,12-13,15-16,23-24H,2-5,8,11,14,17-22H2,1H3,(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15-
InChIKeyMZEGZZYBVMOFSK-DOFZRALJSA-N
MW444.55 g/mol
LogP5.62
Rot. Bonds20

About [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate

[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate (PubChem CID 10095000) has the molecular formula C23H41O6P and a molecular weight of 444.55 g/mol. Its IUPAC name is [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate
PubChem CID10095000
Molecular FormulaC23H41O6P
Molecular Weight444.55 g/mol
Exact Mass444.26
IUPAC Name[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COP(=O)(O)O
InChIInChI=1S/C23H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(21-24)22-29-30(25,26)27/h6-7,9-10,12-13,15-16,23-24H,2-5,8,11,14,17-22H2,1H3,(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15-
InChIKeyMZEGZZYBVMOFSK-DOFZRALJSA-N
XLogP5.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate (CID 10095000) is [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)COP(=O)(O)O.
What is the InChIKey of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate?
The InChIKey is MZEGZZYBVMOFSK-DOFZRALJSA-N. The full InChI is InChI=1S/C23H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-23(21-24)22-29-30(25,26)27/h6-7,9-10,12-13,15-16,23-24H,2-5,8,11,14,17-22H2,1H3,(H2,25,26,27)/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate?
[3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate has a molecular weight of 444.55 g/mol, XLogP of 5.62, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 10095000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).