2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate

C24H32O12 — CID 3086211

IUPAC2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)CCOC(=O)C=C
InChIInChI=1S/C24H32O12/c1-5-18(25)31-12-9-21(28)34-15-24(8-4,16-35-22(29)10-13-32-19(26)6-2)17-36-23(30)11-14-33-20(27)7-3/h5-7H,1-3,8-17H2,4H3
InChIKeyWRLPYDYTKWCNDU-UHFFFAOYSA-N
MW512.51 g/mol
LogP1.37
Rot. Bonds19

About 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate

2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate (PubChem CID 3086211) has the molecular formula C24H32O12 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
PubChem CID3086211
Molecular FormulaC24H32O12
Molecular Weight512.51 g/mol
Exact Mass512.19
IUPAC Name2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCC(=O)OCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)CCOC(=O)C=C
InChIInChI=1S/C24H32O12/c1-5-18(25)31-12-9-21(28)34-15-24(8-4,16-35-22(29)10-13-32-19(26)6-2)17-36-23(30)11-14-33-20(27)7-3/h5-7H,1-3,8-17H2,4H3
InChIKeyWRLPYDYTKWCNDU-UHFFFAOYSA-N
XLogP1.37
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate?
The IUPAC name of 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate (CID 3086211) is 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate.
What is the SMILES notation for 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate?
The canonical SMILES for 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate is C=CC(=O)OCCC(=O)OCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)CCOC(=O)C=C.
What is the InChIKey of 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate?
The InChIKey is WRLPYDYTKWCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O12/c1-5-18(25)31-12-9-21(28)34-15-24(8-4,16-35-22(29)10-13-32-19(26)6-2)17-36-23(30)11-14-33-20(27)7-3/h5-7H,1-3,8-17H2,4H3.
What are the key properties of 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate?
2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate has a molecular weight of 512.51 g/mol, XLogP of 1.37, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-prop-2-enoyloxypropanoyloxymethyl)butyl 3-prop-2-enoyloxypropanoate is sourced from PubChem (CID 3086211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).