(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate

C6H12O7P2 — CID 174791121

IUPAC(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate
SMILESC=CCOCC(COP=O)OP(=O)(O)O
InChIInChI=1S/C6H12O7P2/c1-2-3-11-4-6(5-12-14-7)13-15(8,9)10/h2,6H,1,3-5H2,(H2,8,9,10)
InChIKeySCKTXSFKJJEKKI-UHFFFAOYSA-N
MW258.10 g/mol
LogP0.89
Rot. Bonds9

About (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate

(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate (PubChem CID 174791121) has the molecular formula C6H12O7P2 and a molecular weight of 258.10 g/mol. Its IUPAC name is (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate
PubChem CID174791121
Molecular FormulaC6H12O7P2
Molecular Weight258.10 g/mol
Exact Mass258.01
IUPAC Name(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate
SMILESC=CCOCC(COP=O)OP(=O)(O)O
InChIInChI=1S/C6H12O7P2/c1-2-3-11-4-6(5-12-14-7)13-15(8,9)10/h2,6H,1,3-5H2,(H2,8,9,10)
InChIKeySCKTXSFKJJEKKI-UHFFFAOYSA-N
XLogP0.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(prop-2-enoxy)propyl dihydrogen phosphate
CID 174891666
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
prop-2-enoxymethylphosphonic acid
CID 12585568
dichlorophosphinic acid;1-prop-2-enoxy-3-prop-2-ynoxypropan-2-ol
CID 175353339
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
CID 122381488
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
1,3-dihydroxypropan-2-yl dihydrogen phosphate;hydrate
CID 87339506
CID 88655409
CID 88655409

Frequently Asked Questions

What is the IUPAC name of (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate?
The IUPAC name of (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate (CID 174791121) is (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate.
What is the SMILES notation for (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate?
The canonical SMILES for (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate is C=CCOCC(COP=O)OP(=O)(O)O.
What is the InChIKey of (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate?
The InChIKey is SCKTXSFKJJEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7P2/c1-2-3-11-4-6(5-12-14-7)13-15(8,9)10/h2,6H,1,3-5H2,(H2,8,9,10).
What are the key properties of (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate?
(1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate has a molecular weight of 258.10 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphorosooxy-3-prop-2-enoxypropan-2-yl) dihydrogen phosphate is sourced from PubChem (CID 174791121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).