2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid

C24H43ClO23P5-3 — CID 159974538

IUPAC2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid
SMILESC=CC(=O)Cl.C=CC(=O)OCCP(=O)(O)O.C=CC(=O)OCCP(=O)(OC)OC.C=CC(=O)OCCP(=O)([O-])OP(=O)([O-])[O-].COP(=O)(CCO)OC
InChIInChI=1S/C7H13O5P.C5H10O8P2.C5H9O5P.C4H11O4P.C3H3ClO/c1-4-7(8)12-5-6-13(9,10-2)11-3;1-2-5(6)12-3-4-14(7,8)13-15(9,10)11;1-2-5(6)10-3-4-11(7,8)9;1-7-9(6,8-2)4-3-5;1-2-3(4)5/h4H,1,5-6H2,2-3H3;2H,1,3-4H2,(H,7,8)(H2,9,10,11);2H,1,3-4H2,(H2,7,8,9);5H,3-4H2,1-2H3;2H,1H2/p-3
InChIKeyOEZBERMIPAQRQP-UHFFFAOYSA-K
MW889.91 g/mol
LogP0.61
Rot. Bonds21

About 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid

2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid (PubChem CID 159974538) has the molecular formula C24H43ClO23P5-3 and a molecular weight of 889.91 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid.

Molecular Properties

Compound Name2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid
PubChem CID159974538
Molecular FormulaC24H43ClO23P5-3
Molecular Weight889.91 g/mol
Exact Mass889.06
IUPAC Name2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid
SMILESC=CC(=O)Cl.C=CC(=O)OCCP(=O)(O)O.C=CC(=O)OCCP(=O)(OC)OC.C=CC(=O)OCCP(=O)([O-])OP(=O)([O-])[O-].COP(=O)(CCO)OC
InChIInChI=1S/C7H13O5P.C5H10O8P2.C5H9O5P.C4H11O4P.C3H3ClO/c1-4-7(8)12-5-6-13(9,10-2)11-3;1-2-5(6)12-3-4-14(7,8)13-15(9,10)11;1-2-5(6)10-3-4-11(7,8)9;1-7-9(6,8-2)4-3-5;1-2-3(4)5/h4H,1,5-6H2,2-3H3;2H,1,3-4H2,(H,7,8)(H2,9,10,11);2H,1,3-4H2,(H2,7,8,9);5H,3-4H2,1-2H3;2H,1H2/p-3
InChIKeyOEZBERMIPAQRQP-UHFFFAOYSA-K
XLogP0.61
TPSA357.34 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.91
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[ethoxy(methoxy)phosphoryl]ethyl prop-2-enoate
CID 164896517
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
CID 160715574
methoxy(3-prop-2-enoyloxypropyl)phosphinic acid
CID 154634835
2-prop-2-enoyloxyethoxy(2-prop-2-enoyloxyethyl)phosphinic acid
CID 87504188
2-(2-methoxyethoxy)prop-2-enoic acid;2-methoxyethyl prop-2-enoate
CID 175833181
magnesium 2-prop-2-enoyloxyethyl phosphate
CID 174879443
2-(2-prop-2-enoyloxyethylsulfanyl)ethylphosphonic acid
CID 137435024
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid
CID 86739384
sodium 2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 172740430
2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172841486
2-but-2-enoyloxyethylphosphonic acid
CID 73432329

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid?
The IUPAC name of 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid (CID 159974538) is 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid.
What is the SMILES notation for 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid?
The canonical SMILES for 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid is C=CC(=O)Cl.C=CC(=O)OCCP(=O)(O)O.C=CC(=O)OCCP(=O)(OC)OC.C=CC(=O)OCCP(=O)([O-])OP(=O)([O-])[O-].COP(=O)(CCO)OC.
What is the InChIKey of 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid?
The InChIKey is OEZBERMIPAQRQP-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H13O5P.C5H10O8P2.C5H9O5P.C4H11O4P.C3H3ClO/c1-4-7(8)12-5-6-13(9,10-2)11-3;1-2-5(6)12-3-4-14(7,8)13-15(9,10)11;1-2-5(6)10-3-4-11(7,8)9;1-7-9(6,8-2)4-3-5;1-2-3(4)5/h4H,1,5-6H2,2-3H3;2H,1,3-4H2,(H,7,8)(H2,9,10,11);2H,1,3-4H2,(H2,7,8,9);5H,3-4H2,1-2H3;2H,1H2/p-3.
What are the key properties of 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid?
2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid has a molecular weight of 889.91 g/mol, XLogP of 0.61, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphorylethanol;2-dimethoxyphosphorylethyl prop-2-enoate;phosphonatooxy(2-prop-2-enoyloxyethyl)phosphinate;prop-2-enoyl chloride;2-prop-2-enoyloxyethylphosphonic acid is sourced from PubChem (CID 159974538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).