[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate

C20H39O7P2-3 — CID 71728454

IUPAC[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H42O7P2/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/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1
InChIKeyITPLBNCCPZSWEU-PYDDKJGSSA-K
MW453.47 g/mol
LogP4.70
Rot. Bonds17

About [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate

[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate (PubChem CID 71728454) has the molecular formula C20H39O7P2-3 and a molecular weight of 453.47 g/mol. Its IUPAC name is [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate.

Molecular Properties

Compound Name[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate
PubChem CID71728454
Molecular FormulaC20H39O7P2-3
Molecular Weight453.47 g/mol
Exact Mass453.22
IUPAC Name[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate
SMILESC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H42O7P2/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/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1
InChIKeyITPLBNCCPZSWEU-PYDDKJGSSA-K
XLogP4.70
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate?
The IUPAC name of [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate (CID 71728454) is [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate.
What is the SMILES notation for [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate?
The canonical SMILES for [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate is C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate?
The InChIKey is ITPLBNCCPZSWEU-PYDDKJGSSA-K. The full InChI is InChI=1S/C20H42O7P2/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/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1.
What are the key properties of [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate?
[oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate has a molecular weight of 453.47 g/mol, XLogP of 4.70, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [oxido-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]phosphoryl] phosphate is sourced from PubChem (CID 71728454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).