phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate

C16H30O7P2 — CID 162821133

IUPACphosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate
SMILESCC(C)=CCC/C=C/CC[C@](C)(C=C(C)C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H30O7P2/c1-14(2)11-9-7-6-8-10-12-16(5,13-15(3)4)22-25(20,21)23-24(17,18)19/h6,8,11,13H,7,9-10,12H2,1-5H3,(H,20,21)(H2,17,18,19)/b8-6+/t16-/m1/s1
InChIKeyYPNPVUODYUBUPX-IQIBNGDESA-N
MW396.36 g/mol
LogP5.02
Rot. Bonds11

About phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate

phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate (PubChem CID 162821133) has the molecular formula C16H30O7P2 and a molecular weight of 396.36 g/mol. Its IUPAC name is phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate
PubChem CID162821133
Molecular FormulaC16H30O7P2
Molecular Weight396.36 g/mol
Exact Mass396.15
IUPAC Namephosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate
SMILESCC(C)=CCC/C=C/CC[C@](C)(C=C(C)C)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H30O7P2/c1-14(2)11-9-7-6-8-10-12-16(5,13-15(3)4)22-25(20,21)23-24(17,18)19/h6,8,11,13H,7,9-10,12H2,1-5H3,(H,20,21)(H2,17,18,19)/b8-6+/t16-/m1/s1
InChIKeyYPNPVUODYUBUPX-IQIBNGDESA-N
XLogP5.02
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.02
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 phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate?
The IUPAC name of phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate (CID 162821133) is phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate.
What is the SMILES notation for phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate?
The canonical SMILES for phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate is CC(C)=CCC/C=C/CC[C@](C)(C=C(C)C)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate?
The InChIKey is YPNPVUODYUBUPX-IQIBNGDESA-N. The full InChI is InChI=1S/C16H30O7P2/c1-14(2)11-9-7-6-8-10-12-16(5,13-15(3)4)22-25(20,21)23-24(17,18)19/h6,8,11,13H,7,9-10,12H2,1-5H3,(H,20,21)(H2,17,18,19)/b8-6+/t16-/m1/s1.
What are the key properties of phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate?
phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate has a molecular weight of 396.36 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(4R,7E)-2,4,12-trimethyltrideca-2,7,11-trien-4-yl] hydrogen phosphate is sourced from PubChem (CID 162821133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).