[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate

C18H21ClO9 — CID 59460256

IUPAC[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(=O)Cl
InChIInChI=1S/C18H21ClO9/c1-4-14(21)25-9-18(10-26-15(22)5-2,11-27-16(23)6-3)12-28-17(24)8-7-13(19)20/h4-6H,1-3,7-12H2
InChIKeyVJFQWOVDAMQHCL-UHFFFAOYSA-N
MW416.81 g/mol
LogP1.25
Rot. Bonds14

About [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate

[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate (PubChem CID 59460256) has the molecular formula C18H21ClO9 and a molecular weight of 416.81 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
PubChem CID59460256
Molecular FormulaC18H21ClO9
Molecular Weight416.81 g/mol
Exact Mass416.09
IUPAC Name[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(=O)Cl
InChIInChI=1S/C18H21ClO9/c1-4-14(21)25-9-18(10-26-15(22)5-2,11-27-16(23)6-3)12-28-17(24)8-7-13(19)20/h4-6H,1-3,7-12H2
InChIKeyVJFQWOVDAMQHCL-UHFFFAOYSA-N
XLogP1.25
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
CID 162695056
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate?
The IUPAC name of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate (CID 59460256) is [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate.
What is the SMILES notation for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate?
The canonical SMILES for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCC(=O)Cl.
What is the InChIKey of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate?
The InChIKey is VJFQWOVDAMQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO9/c1-4-14(21)25-9-18(10-26-15(22)5-2,11-27-16(23)6-3)12-28-17(24)8-7-13(19)20/h4-6H,1-3,7-12H2.
What are the key properties of [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate?
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate has a molecular weight of 416.81 g/mol, XLogP of 1.25, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 59460256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).