hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid

C6H14O11P2 — CID 174767976

IUPAChydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(OP(=O)(O)O)OP(=O)(O)OO
InChIInChI=1S/C4H6O2.C2H8O9P2/c1-3(2)4(5)6;1-2(9-12(4,5)6)10-13(7,8)11-3/h1H2,2H3,(H,5,6);2-3H,1H3,(H,7,8)(H2,4,5,6)
InChIKeyVHMUHLNDARWPDC-UHFFFAOYSA-N
MW324.12 g/mol
LogP0.70
Rot. Bonds6

About hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid

hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid (PubChem CID 174767976) has the molecular formula C6H14O11P2 and a molecular weight of 324.12 g/mol. Its IUPAC name is hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namehydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
PubChem CID174767976
Molecular FormulaC6H14O11P2
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Namehydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(OP(=O)(O)O)OP(=O)(O)OO
InChIInChI=1S/C4H6O2.C2H8O9P2/c1-3(2)4(5)6;1-2(9-12(4,5)6)10-13(7,8)11-3/h1H2,2H3,(H,5,6);2-3H,1H3,(H,7,8)(H2,4,5,6)
InChIKeyVHMUHLNDARWPDC-UHFFFAOYSA-N
XLogP0.70
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

1-phosphonooxyethyl dihydrogen phosphate
CID 14930911
magnesium;hydride;1-phosphonooxyethyl dihydrogen phosphate
CID 175158415
1-(2-methylprop-2-enoxy)ethyl dihydrogen phosphate
CID 87968410
methanol;2-methylprop-2-enoic acid;phosphoric acid
CID 163792236
dichlorophosphinic acid;2-methylprop-2-enoic acid
CID 159598059
(5-methyl-4-oxohex-5-en-2-yl) dihydrogen phosphate
CID 87557612
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxyethyl 2-methylprop-2-enoate
CID 175472908
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865

Frequently Asked Questions

What is the IUPAC name of hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid?
The IUPAC name of hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid (CID 174767976) is hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid.
What is the SMILES notation for hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid?
The canonical SMILES for hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(OP(=O)(O)O)OP(=O)(O)OO.
What is the InChIKey of hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid?
The InChIKey is VHMUHLNDARWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H8O9P2/c1-3(2)4(5)6;1-2(9-12(4,5)6)10-13(7,8)11-3/h1H2,2H3,(H,5,6);2-3H,1H3,(H,7,8)(H2,4,5,6).
What are the key properties of hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid?
hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid has a molecular weight of 324.12 g/mol, XLogP of 0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy 1-phosphonooxyethyl hydrogen phosphate;2-methylprop-2-enoic acid is sourced from PubChem (CID 174767976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).