phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate

C20H38O7P2 — CID 154815520

IUPACphosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m0/s1
InChIKeySJMIVFIDXGVUHA-UJMPLXFMSA-N
MW452.47 g/mol
LogP6.44
Rot. Bonds15

About phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate

phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate (PubChem CID 154815520) has the molecular formula C20H38O7P2 and a molecular weight of 452.47 g/mol. Its IUPAC name is phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
PubChem CID154815520
Molecular FormulaC20H38O7P2
Molecular Weight452.47 g/mol
Exact Mass452.21
IUPAC Namephosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m0/s1
InChIKeySJMIVFIDXGVUHA-UJMPLXFMSA-N
XLogP6.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.44
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 phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate?
The IUPAC name of phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate (CID 154815520) is phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate?
The canonical SMILES for phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate is CC(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 phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate?
The InChIKey is SJMIVFIDXGVUHA-UJMPLXFMSA-N. The full InChI is InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m0/s1.
What are the key properties of phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate?
phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate has a molecular weight of 452.47 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(3S,6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate is sourced from PubChem (CID 154815520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).