[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

C46H66O18 — CID 58445533

IUPAC[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
SMILESC=CC(=O)CCOCCCCCC(=O)OCC(COCC(COCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C46H66O18/c1-7-37(47)23-28-55-24-17-13-15-21-44(54)64-36-46(34-61-41(51)11-5,35-62-42(52)12-6)31-57-30-45(32-60-40(50)10-4,29-56-25-19-20-27-59-39(49)9-3)33-63-43(53)22-16-14-18-26-58-38(48)8-2/h7-12H,1-6,13-36H2
InChIKeyVMYWYHQLTILKAL-UHFFFAOYSA-N
MW907.02 g/mol
LogP4.79
Rot. Bonds42

About [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

[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 (PubChem CID 58445533) has the molecular formula C46H66O18 and a molecular weight of 907.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58445533
Molecular FormulaC46H66O18
Molecular Weight907.02 g/mol
Exact Mass906.42
IUPAC Name[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
SMILESC=CC(=O)CCOCCCCCC(=O)OCC(COCC(COCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C46H66O18/c1-7-37(47)23-28-55-24-17-13-15-21-44(54)64-36-46(34-61-41(51)11-5,35-62-42(52)12-6)31-57-30-45(32-60-40(50)10-4,29-56-25-19-20-27-59-39(49)9-3)33-63-43(53)22-16-14-18-26-58-38(48)8-2/h7-12H,1-6,13-36H2
InChIKeyVMYWYHQLTILKAL-UHFFFAOYSA-N
XLogP4.79
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.02
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[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
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
3-[2-(2-carboxyethoxymethyl)-3-(3-prop-2-enoyloxypropoxy)-2-(3-prop-2-enoyloxypropoxymethyl)propoxy]propanoic acid
CID 90141069
[2-[[2-(2-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[2,2-bis[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl] 3-prop-2-enoyloxypropanoate
CID 162695050
ethene;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 5-[[[dimethyl-[3-oxo-3-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]propyl]silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]pentanoate
CID 157075329
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)CCOCCCCCC(=O)OCC(COCC(COCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [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?
The InChIKey is VMYWYHQLTILKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O18/c1-7-37(47)23-28-55-24-17-13-15-21-44(54)64-36-46(34-61-41(51)11-5,35-62-42(52)12-6)31-57-30-45(32-60-40(50)10-4,29-56-25-19-20-27-59-39(49)9-3)33-63-43(53)22-16-14-18-26-58-38(48)8-2/h7-12H,1-6,13-36H2.
What are the key properties of [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?
[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 has a molecular weight of 907.02 g/mol, XLogP of 4.79, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58445533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).