[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate

C40H58O16 — CID 176640441

IUPAC[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCOC(=O)C=C
InChIInChI=1S/C40H58O16/c1-5-32(41)49-24-16-9-12-20-36(45)53-28-40(31-56-39(48)23-15-19-27-52-35(44)8-4,29-54-37(46)21-13-10-17-25-50-33(42)6-2)30-55-38(47)22-14-11-18-26-51-34(43)7-3/h5-8H,1-4,9-31H2
InChIKeyQOMHUZIVCGTXPW-UHFFFAOYSA-N
MW794.89 g/mol
LogP4.91
Rot. Bonds35

About [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate

[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 176640441) has the molecular formula C40H58O16 and a molecular weight of 794.89 g/mol. Its IUPAC name is [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
PubChem CID176640441
Molecular FormulaC40H58O16
Molecular Weight794.89 g/mol
Exact Mass794.37
IUPAC Name[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCOC(=O)C=C
InChIInChI=1S/C40H58O16/c1-5-32(41)49-24-16-9-12-20-36(45)53-28-40(31-56-39(48)23-15-19-27-52-35(44)8-4,29-54-37(46)21-13-10-17-25-50-33(42)6-2)30-55-38(47)22-14-11-18-26-51-34(43)7-3/h5-8H,1-4,9-31H2
InChIKeyQOMHUZIVCGTXPW-UHFFFAOYSA-N
XLogP4.91
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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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Related Compounds

[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(4-prop-2-enoyloxybutoxymethyl)-2-(6-prop-2-enoyloxyhexanoyloxymethyl)propoxy]propyl] 6-(3-oxopent-4-enoxy)hexanoate
CID 58445533
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]propyl] 6-prop-2-enoyloxyhexanoate;2-[2-(hydroxymethyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]propoxy]ethyl 2-methylprop-2-enoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 6-prop-2-enoyloxyhexanoate
CID 158837817
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 139240612
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate (CID 176640441) is [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC(COC(=O)CCCCCOC(=O)C=C)(COC(=O)CCCCCOC(=O)C=C)COC(=O)CCCCOC(=O)C=C.
What is the InChIKey of [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is QOMHUZIVCGTXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O16/c1-5-32(41)49-24-16-9-12-20-36(45)53-28-40(31-56-39(48)23-15-19-27-52-35(44)8-4,29-54-37(46)21-13-10-17-25-50-33(42)6-2)30-55-38(47)22-14-11-18-26-51-34(43)7-3/h5-8H,1-4,9-31H2.
What are the key properties of [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate?
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 794.89 g/mol, XLogP of 4.91, 35 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 176640441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).