2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate

C12H21O10P — CID 174926812

IUPAC2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)C=C.O=P(O)(O)OCC(O)CO
InChIInChI=1S/C9H12O4.C3H9O6P/c1-3-8(10)12-6-5-7-13-9(11)4-2;4-1-3(5)2-9-10(6,7)8/h3-4H,1-2,5-7H2;3-5H,1-2H2,(H2,6,7,8)
InChIKeyKHFFKUYHHVATKO-UHFFFAOYSA-N
MW356.26 g/mol
LogP-0.72
Rot. Bonds10

About 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate

2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate (PubChem CID 174926812) has the molecular formula C12H21O10P and a molecular weight of 356.26 g/mol. Its IUPAC name is 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate
PubChem CID174926812
Molecular FormulaC12H21O10P
Molecular Weight356.26 g/mol
Exact Mass356.09
IUPAC Name2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(=O)C=C.O=P(O)(O)OCC(O)CO
InChIInChI=1S/C9H12O4.C3H9O6P/c1-3-8(10)12-6-5-7-13-9(11)4-2;4-1-3(5)2-9-10(6,7)8/h3-4H,1-2,5-7H2;3-5H,1-2H2,(H2,6,7,8)
InChIKeyKHFFKUYHHVATKO-UHFFFAOYSA-N
XLogP-0.72
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl dihydrogen phosphate;hydrate
CID 88718153
2,3-dihydroxypropyl dihydrogen phosphate;zinc
CID 88760413
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
trimagnesium;2,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174390583
3-phosphonoperoxypropyl prop-2-enoate
CID 175459506
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
(2-chloro-3-phosphonooxypropyl) prop-2-enoate
CID 150375060
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate (CID 174926812) is 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate is C=CC(=O)OCCCOC(=O)C=C.O=P(O)(O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate?
The InChIKey is KHFFKUYHHVATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4.C3H9O6P/c1-3-8(10)12-6-5-7-13-9(11)4-2;4-1-3(5)2-9-10(6,7)8/h3-4H,1-2,5-7H2;3-5H,1-2H2,(H2,6,7,8).
What are the key properties of 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate?
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate has a molecular weight of 356.26 g/mol, XLogP of -0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoyloxypropyl prop-2-enoate is sourced from PubChem (CID 174926812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).