[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C11H24NO7P — CID 87170931

IUPAC[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C11H24NO7P/c1-5-7-16-9-11(19-13)10-18-20(14,15)17-8-6-12(2,3)4/h5,11H,1,6-10H2,2-4H3,(H-,13,14,15)/t11-/m1/s1
InChIKeyMUHGHCBNGFIINT-LLVKDONJSA-N
MW313.29 g/mol
LogP0.25
Rot. Bonds12

About [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87170931) has the molecular formula C11H24NO7P and a molecular weight of 313.29 g/mol. Its IUPAC name is [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87170931
Molecular FormulaC11H24NO7P
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO
InChIInChI=1S/C11H24NO7P/c1-5-7-16-9-11(19-13)10-18-20(14,15)17-8-6-12(2,3)4/h5,11H,1,6-10H2,2-4H3,(H-,13,14,15)/t11-/m1/s1
InChIKeyMUHGHCBNGFIINT-LLVKDONJSA-N
XLogP0.25
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779370
[2-(naphthalen-1-ylmethoxy)-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 44578062
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 87338155
[(2R)-3-octadecanoyloxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752542
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88672360
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87170931) is [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OO.
What is the InChIKey of [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MUHGHCBNGFIINT-LLVKDONJSA-N. The full InChI is InChI=1S/C11H24NO7P/c1-5-7-16-9-11(19-13)10-18-20(14,15)17-8-6-12(2,3)4/h5,11H,1,6-10H2,2-4H3,(H-,13,14,15)/t11-/m1/s1.
What are the key properties of [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 313.29 g/mol, XLogP of 0.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87170931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).