phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate

C14H26O7P2 — CID 5466973

IUPACphosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H26O7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-20-23(18,19)21-22(15,16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,19)(H2,15,16,17)/b13-9+,14-11+
InChIKeyXZMVOBBWVWSRGL-IJFRVEDASA-N
MW368.30 g/mol
LogP4.59
Rot. Bonds10

About phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate

phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate (PubChem CID 5466973) has the molecular formula C14H26O7P2 and a molecular weight of 368.30 g/mol. Its IUPAC name is phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate
PubChem CID5466973
Molecular FormulaC14H26O7P2
Molecular Weight368.30 g/mol
Exact Mass368.12
IUPAC Namephosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H26O7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-20-23(18,19)21-22(15,16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,19)(H2,15,16,17)/b13-9+,14-11+
InChIKeyXZMVOBBWVWSRGL-IJFRVEDASA-N
XLogP4.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate?
The IUPAC name of phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate (CID 5466973) is phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate?
The canonical SMILES for phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate is CC(C)=CCC/C(C)=C/CC/C(C)=C/OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate?
The InChIKey is XZMVOBBWVWSRGL-IJFRVEDASA-N. The full InChI is InChI=1S/C14H26O7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-20-23(18,19)21-22(15,16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,18,19)(H2,15,16,17)/b13-9+,14-11+.
What are the key properties of phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate?
phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate has a molecular weight of 368.30 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl] hydrogen phosphate is sourced from PubChem (CID 5466973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).