2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate

C16H22O6 — CID 166944180

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
SMILESC=CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O6/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-12H2,4H3
InChIKeyINXFHDZXRIALBP-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.96
Rot. Bonds11

About 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate

2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate (PubChem CID 166944180) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
PubChem CID166944180
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
SMILESC=CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C16H22O6/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-12H2,4H3
InChIKeyINXFHDZXRIALBP-UHFFFAOYSA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
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-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
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
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
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate (CID 166944180) is 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate is C=CCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate?
The InChIKey is INXFHDZXRIALBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-9-15(19)22-12-16(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-12H2,4H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate?
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate has a molecular weight of 310.35 g/mol, XLogP of 1.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate is sourced from PubChem (CID 166944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).