[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate

C25H47O4P — CID 121225196

IUPAC[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate
SMILESC/C(=C/CC[C@H](C)CCOP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C25H47O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h13,15,17,21,25H,7-12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m0/s1
InChIKeyCJDPXZMTCMWKET-YGRYZZMUSA-N
MW442.62 g/mol
LogP8.13
Rot. Bonds17

About [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate

[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate (PubChem CID 121225196) has the molecular formula C25H47O4P and a molecular weight of 442.62 g/mol. Its IUPAC name is [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate
PubChem CID121225196
Molecular FormulaC25H47O4P
Molecular Weight442.62 g/mol
Exact Mass442.32
IUPAC Name[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate
SMILESC/C(=C/CC[C@H](C)CCOP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C25H47O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h13,15,17,21,25H,7-12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m0/s1
InChIKeyCJDPXZMTCMWKET-YGRYZZMUSA-N
XLogP8.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate?
The IUPAC name of [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate (CID 121225196) is [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate.
What is the SMILES notation for [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate?
The canonical SMILES for [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate is C/C(=C/CC[C@H](C)CCOP(=O)(O)O)CC/C=C(\C)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate?
The InChIKey is CJDPXZMTCMWKET-YGRYZZMUSA-N. The full InChI is InChI=1S/C25H47O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h13,15,17,21,25H,7-12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m0/s1.
What are the key properties of [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate?
[(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate has a molecular weight of 442.62 g/mol, XLogP of 8.13, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienyl] dihydrogen phosphate is sourced from PubChem (CID 121225196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).