ethoxy dihydrogen phosphate;methyl prop-2-enoate

C6H13O7P — CID 174680488

IUPACethoxy dihydrogen phosphate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCOOP(=O)(O)O
InChIInChI=1S/C4H6O2.C2H7O5P/c1-3-4(5)6-2;1-2-6-7-8(3,4)5/h3H,1H2,2H3;2H2,1H3,(H2,3,4,5)
InChIKeyLZGJPOCXLKCMOF-UHFFFAOYSA-N
MW228.14 g/mol
LogP0.39
Rot. Bonds4

About ethoxy dihydrogen phosphate;methyl prop-2-enoate

ethoxy dihydrogen phosphate;methyl prop-2-enoate (PubChem CID 174680488) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is ethoxy dihydrogen phosphate;methyl prop-2-enoate.

Molecular Properties

Compound Nameethoxy dihydrogen phosphate;methyl prop-2-enoate
PubChem CID174680488
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Nameethoxy dihydrogen phosphate;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCOOP(=O)(O)O
InChIInChI=1S/C4H6O2.C2H7O5P/c1-3-4(5)6-2;1-2-6-7-8(3,4)5/h3H,1H2,2H3;2H2,1H3,(H2,3,4,5)
InChIKeyLZGJPOCXLKCMOF-UHFFFAOYSA-N
XLogP0.39
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
methyl prop-2-enoate;phosphoric acid
CID 174689976
methyl prop-2-enoate;propyl dihydrogen phosphate
CID 174452884
bis(methyl prop-2-enoate);propane
CID 160610529
ethanol;ethoxy dihydrogen phosphate
CID 87186202
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
ethyl(dimethyl)stannane;methyl prop-2-enoate
CID 174264284
3-phosphonoperoxypropyl prop-2-enoate
CID 175459506
2-(2-ethoxyethoxy)ethanol;methyl prop-2-enoate
CID 159658370
dimethoxymethane;methyl prop-2-enoate
CID 162245850

Frequently Asked Questions

What is the IUPAC name of ethoxy dihydrogen phosphate;methyl prop-2-enoate?
The IUPAC name of ethoxy dihydrogen phosphate;methyl prop-2-enoate (CID 174680488) is ethoxy dihydrogen phosphate;methyl prop-2-enoate.
What is the SMILES notation for ethoxy dihydrogen phosphate;methyl prop-2-enoate?
The canonical SMILES for ethoxy dihydrogen phosphate;methyl prop-2-enoate is C=CC(=O)OC.CCOOP(=O)(O)O.
What is the InChIKey of ethoxy dihydrogen phosphate;methyl prop-2-enoate?
The InChIKey is LZGJPOCXLKCMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H7O5P/c1-3-4(5)6-2;1-2-6-7-8(3,4)5/h3H,1H2,2H3;2H2,1H3,(H2,3,4,5).
What are the key properties of ethoxy dihydrogen phosphate;methyl prop-2-enoate?
ethoxy dihydrogen phosphate;methyl prop-2-enoate has a molecular weight of 228.14 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy dihydrogen phosphate;methyl prop-2-enoate is sourced from PubChem (CID 174680488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).