[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid

C15H23O9P — CID 58664670

IUPAC[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCP(=O)(O)O
InChIInChI=1S/C15H23O9P/c1-4-12(16)22-9-15(6-3,10-23-13(17)5-2)11-24-14(18)7-8-25(19,20)21/h4-5H,1-2,6-11H2,3H3,(H2,19,20,21)
InChIKeyKSKUJBYFEZOLLT-UHFFFAOYSA-N
MW378.31 g/mol
LogP0.95
Rot. Bonds12

About [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid

[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid (PubChem CID 58664670) has the molecular formula C15H23O9P and a molecular weight of 378.31 g/mol. Its IUPAC name is [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
PubChem CID58664670
Molecular FormulaC15H23O9P
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCP(=O)(O)O
InChIInChI=1S/C15H23O9P/c1-4-12(16)22-9-15(6-3,10-23-13(17)5-2)11-24-14(18)7-8-25(19,20)21/h4-5H,1-2,6-11H2,3H3,(H2,19,20,21)
InChIKeyKSKUJBYFEZOLLT-UHFFFAOYSA-N
XLogP0.95
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
[2-[3-[3-[dimethoxy(methyl)silyl]propylsulfanyl]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-diethoxyphosphorylpropanoate;[2-(prop-2-enoyloxymethyl)-2-[3-(3-trimethoxysilylpropylsulfanyl)propanoyloxymethyl]butyl] 3-diethoxyphosphorylpropanoate
CID 159610935
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343

Frequently Asked Questions

What is the IUPAC name of [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid (CID 58664670) is [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCP(=O)(O)O.
What is the InChIKey of [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid?
The InChIKey is KSKUJBYFEZOLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O9P/c1-4-12(16)22-9-15(6-3,10-23-13(17)5-2)11-24-14(18)7-8-25(19,20)21/h4-5H,1-2,6-11H2,3H3,(H2,19,20,21).
What are the key properties of [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid?
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid has a molecular weight of 378.31 g/mol, XLogP of 0.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 58664670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).