phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate

C20H36O7P2 — CID 735

IUPACphosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/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/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyOINNEUNVOZHBOX-UHFFFAOYSA-N
MW450.45 g/mol
LogP6.36
Rot. Bonds14

About phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate

phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate (PubChem CID 735) has the molecular formula C20H36O7P2 and a molecular weight of 450.45 g/mol. Its IUPAC name is phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate.

Molecular Properties

Compound Namephosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate
PubChem CID735
Molecular FormulaC20H36O7P2
Molecular Weight450.45 g/mol
Exact Mass450.19
IUPAC Namephosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C20H36O7P2/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/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyOINNEUNVOZHBOX-UHFFFAOYSA-N
XLogP6.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.36
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 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate?
The IUPAC name of phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate (CID 735) is phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate.
What is the SMILES notation for phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate?
The canonical SMILES for phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate?
The InChIKey is OINNEUNVOZHBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7P2/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/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate?
phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate has a molecular weight of 450.45 g/mol, XLogP of 6.36, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate is sourced from PubChem (CID 735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).