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

C25H50O7P2 — CID 154815625

IUPAC[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)CCCC(C)CCC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H50O7P2/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/h11,17,22-23,25H,7-10,12-16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b24-17-/t22?,23?,25-/m1/s1
InChIKeyOZZGKVYTDRFVFK-PPTDMLRPSA-N
MW524.62 g/mol
LogP8.32
Rot. Bonds20

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

[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate (PubChem CID 154815625) has the molecular formula C25H50O7P2 and a molecular weight of 524.62 g/mol. Its IUPAC name is [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate
PubChem CID154815625
Molecular FormulaC25H50O7P2
Molecular Weight524.62 g/mol
Exact Mass524.30
IUPAC Name[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)CCCC(C)CCC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C25H50O7P2/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/h11,17,22-23,25H,7-10,12-16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b24-17-/t22?,23?,25-/m1/s1
InChIKeyOZZGKVYTDRFVFK-PPTDMLRPSA-N
XLogP8.32
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.32
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)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate?
The IUPAC name of [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate (CID 154815625) is [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate?
The canonical SMILES for [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate is CC(C)=CCCC(C)CCCC(C)CCC/C(C)=C\CC[C@@H](C)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate?
The InChIKey is OZZGKVYTDRFVFK-PPTDMLRPSA-N. The full InChI is InChI=1S/C25H50O7P2/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/h11,17,22-23,25H,7-10,12-16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b24-17-/t22?,23?,25-/m1/s1.
What are the key properties of [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate?
[(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate has a molecular weight of 524.62 g/mol, XLogP of 8.32, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6Z)-3,7,11,15,19-pentamethylicosa-6,18-dienyl] phosphono hydrogen phosphate is sourced from PubChem (CID 154815625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).