2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate

C33H50O12 — CID 59823961

IUPAC2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C33H50O12/c1-5-27(34)40-21-15-9-12-18-30(37)43-24-33(8-4,25-44-31(38)19-13-10-16-22-41-28(35)6-2)26-45-32(39)20-14-11-17-23-42-29(36)7-3/h5-7H,1-3,8-26H2,4H3
InChIKeyXTYCKYORKBKIFE-UHFFFAOYSA-N
MW638.75 g/mol
LogP4.88
Rot. Bonds28

About 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate

2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate (PubChem CID 59823961) has the molecular formula C33H50O12 and a molecular weight of 638.75 g/mol. Its IUPAC name is 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate
PubChem CID59823961
Molecular FormulaC33H50O12
Molecular Weight638.75 g/mol
Exact Mass638.33
IUPAC Name2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C33H50O12/c1-5-27(34)40-21-15-9-12-18-30(37)43-24-33(8-4,25-44-31(38)19-13-10-16-22-41-28(35)6-2)26-45-32(39)20-14-11-17-23-42-29(36)7-3/h5-7H,1-3,8-26H2,4H3
InChIKeyXTYCKYORKBKIFE-UHFFFAOYSA-N
XLogP4.88
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate?
The IUPAC name of 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate (CID 59823961) is 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC(CC)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate?
The InChIKey is XTYCKYORKBKIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O12/c1-5-27(34)40-21-15-9-12-18-30(37)43-24-33(8-4,25-44-31(38)19-13-10-16-22-41-28(35)6-2)26-45-32(39)20-14-11-17-23-42-29(36)7-3/h5-7H,1-3,8-26H2,4H3.
What are the key properties of 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate?
2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate has a molecular weight of 638.75 g/mol, XLogP of 4.88, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)butyl 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 59823961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).