[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate

C25H48O7P2 — CID 171666132

IUPAC[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)CCC/C(C)=C/CC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H48O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,15,17,22,25H,7-10,12-14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b23-15+,24-17-/t22?,25-/m1/s1
InChIKeyFMILDMFAADNJDY-NLDLWROMSA-N
MW522.60 g/mol
LogP8.24
Rot. Bonds19

About [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate

[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate (PubChem CID 171666132) has the molecular formula C25H48O7P2 and a molecular weight of 522.60 g/mol. Its IUPAC name is [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate
PubChem CID171666132
Molecular FormulaC25H48O7P2
Molecular Weight522.60 g/mol
Exact Mass522.29
IUPAC Name[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)CCC/C(C)=C/CC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H48O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,15,17,22,25H,7-10,12-14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b23-15+,24-17-/t22?,25-/m1/s1
InChIKeyFMILDMFAADNJDY-NLDLWROMSA-N
XLogP8.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate?
The IUPAC name of [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate (CID 171666132) is [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate is CC(C)=CCCC(C)CCC/C(C)=C/CC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate?
The InChIKey is FMILDMFAADNJDY-NLDLWROMSA-N. The full InChI is InChI=1S/C25H48O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,15,17,22,25H,7-10,12-14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b23-15+,24-17-/t22?,25-/m1/s1.
What are the key properties of [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate?
[(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate has a molecular weight of 522.60 g/mol, XLogP of 8.24, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6Z,10E)-3,7,11,15,19-pentamethylicosa-6,10,18-trienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 171666132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).