phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate

C20H42O7P2 — CID 51351829

IUPACphosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate
SMILESC/C(=C\CCC(C)CCCC(C)CCOP(=O)(O)OP(=O)(O)O)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/h11,17,19-20H,6-10,12-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+
InChIKeyWKJSGDGKOUOZKD-WOJGMQOQSA-N
MW456.50 g/mol
LogP6.60
Rot. Bonds17

About phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate

phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate (PubChem CID 51351829) has the molecular formula C20H42O7P2 and a molecular weight of 456.50 g/mol. Its IUPAC name is phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate.

Molecular Properties

Compound Namephosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate
PubChem CID51351829
Molecular FormulaC20H42O7P2
Molecular Weight456.50 g/mol
Exact Mass456.24
IUPAC Namephosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate
SMILESC/C(=C\CCC(C)CCCC(C)CCOP(=O)(O)OP(=O)(O)O)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/h11,17,19-20H,6-10,12-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+
InChIKeyWKJSGDGKOUOZKD-WOJGMQOQSA-N
XLogP6.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 56.60
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 [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate?
The IUPAC name of phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate (CID 51351829) is phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate.
What is the SMILES notation for phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate?
The canonical SMILES for phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate is C/C(=C\CCC(C)CCCC(C)CCOP(=O)(O)OP(=O)(O)O)CCCC(C)C.
What is the InChIKey of phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate?
The InChIKey is WKJSGDGKOUOZKD-WOJGMQOQSA-N. 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/h11,17,19-20H,6-10,12-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+.
What are the key properties of phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate?
phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate has a molecular weight of 456.50 g/mol, XLogP of 6.60, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono [(E)-3,7,11,15-tetramethylhexadec-10-enyl] hydrogen phosphate is sourced from PubChem (CID 51351829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).