[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate

C73H134O13 — CID 175768441

IUPAC[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C73H134O13/c1-7-13-18-23-28-33-38-43-48-53-67(75)82-61-72(60-81-66(74)12-6,62-83-68(76)54-49-44-39-34-29-24-19-14-8-2)58-80-59-73(63-84-69(77)55-50-45-40-35-30-25-20-15-9-3,64-85-70(78)56-51-46-41-36-31-26-21-16-10-4)65-86-71(79)57-52-47-42-37-32-27-22-17-11-5/h12H,6-11,13-65H2,1-5H3
InChIKeyCJZYDBPZQNDBED-UHFFFAOYSA-N
MW1219.86 g/mol
LogP20.03
Rot. Bonds67

About [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate

[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate (PubChem CID 175768441) has the molecular formula C73H134O13 and a molecular weight of 1219.86 g/mol. Its IUPAC name is [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate.

Molecular Properties

Compound Name[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
PubChem CID175768441
Molecular FormulaC73H134O13
Molecular Weight1219.86 g/mol
Exact Mass1218.98
IUPAC Name[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C73H134O13/c1-7-13-18-23-28-33-38-43-48-53-67(75)82-61-72(60-81-66(74)12-6,62-83-68(76)54-49-44-39-34-29-24-19-14-8-2)58-80-59-73(63-84-69(77)55-50-45-40-35-30-25-20-15-9-3,64-85-70(78)56-51-46-41-36-31-26-21-16-10-4)65-86-71(79)57-52-47-42-37-32-27-22-17-11-5/h12H,6-11,13-65H2,1-5H3
InChIKeyCJZYDBPZQNDBED-UHFFFAOYSA-N
XLogP20.03
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds67
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.86
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
[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
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
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
6-prop-2-enoyloxyhexyl octanoate
CID 54500825

Frequently Asked Questions

What is the IUPAC name of [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate?
The IUPAC name of [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate (CID 175768441) is [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate.
What is the SMILES notation for [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate?
The canonical SMILES for [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate is C=CC(=O)OCC(COCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC.
What is the InChIKey of [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate?
The InChIKey is CJZYDBPZQNDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H134O13/c1-7-13-18-23-28-33-38-43-48-53-67(75)82-61-72(60-81-66(74)12-6,62-83-68(76)54-49-44-39-34-29-24-19-14-8-2)58-80-59-73(63-84-69(77)55-50-45-40-35-30-25-20-15-9-3,64-85-70(78)56-51-46-41-36-31-26-21-16-10-4)65-86-71(79)57-52-47-42-37-32-27-22-17-11-5/h12H,6-11,13-65H2,1-5H3.
What are the key properties of [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate?
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate has a molecular weight of 1219.86 g/mol, XLogP of 20.03, 67 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate is sourced from PubChem (CID 175768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).