ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid

C6H13O7P — CID 87318044

IUPACethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
SMILESC=C(CO)C(=O)OCC.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-3-9-6(8)5(2)4-7;1-5(2,3)4/h7H,2-4H2,1H3;(H3,1,2,3,4)
InChIKeyBUYWNICXSRDIFG-UHFFFAOYSA-N
MW228.14 g/mol
LogP-0.83
Rot. Bonds3

About ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid

ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid (PubChem CID 87318044) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
PubChem CID87318044
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Nameethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
SMILESC=C(CO)C(=O)OCC.O=P(O)(O)O
InChIInChI=1S/C6H10O3.H3O4P/c1-3-9-6(8)5(2)4-7;1-5(2,3)4/h7H,2-4H2,1H3;(H3,1,2,3,4)
InChIKeyBUYWNICXSRDIFG-UHFFFAOYSA-N
XLogP-0.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
CID 175431630
2-ethoxyprop-1-ene;phosphoric acid
CID 175275103
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
amino 2-methylidenebutanoate;phosphoric acid
CID 159978607
ethyl 2-methylidenehex-5-enoate
CID 10855685
ethyl 2-methylideneicosanoate
CID 22336431
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid
CID 59930586
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethene;ethyl 2-methylideneoctanoate
CID 87556875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid?
The IUPAC name of ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid (CID 87318044) is ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid.
What is the SMILES notation for ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid?
The canonical SMILES for ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid is C=C(CO)C(=O)OCC.O=P(O)(O)O.
What is the InChIKey of ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid?
The InChIKey is BUYWNICXSRDIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.H3O4P/c1-3-9-6(8)5(2)4-7;1-5(2,3)4/h7H,2-4H2,1H3;(H3,1,2,3,4).
What are the key properties of ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid?
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid has a molecular weight of 228.14 g/mol, XLogP of -0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid is sourced from PubChem (CID 87318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).