[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate

C78H108O30 — CID 132526400

IUPAC[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C
InChIInChI=1S/C78H108O30/c1-17-26-34-57(79)95-43-72(10,44-96-58(80)35-27-18-2)66(88)105-53-77(15,54-106-67(89)73(11,45-97-59(81)36-28-19-3)46-98-60(82)37-29-20-4)70(92)103-51-76(14,65(87)94-42-25-9)52-104-71(93)78(16,55-107-68(90)74(12,47-99-61(83)38-30-21-5)48-100-62(84)39-31-22-6)56-108-69(91)75(13,49-101-63(85)40-32-23-7)50-102-64(86)41-33-24-8/h9,17-24H,1-8,26-56H2,10-16H3
InChIKeyADVNDIOMIBQBKU-UHFFFAOYSA-N
MW1525.69 g/mol
LogP8.54
Rot. Bonds60

About [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate

[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate (PubChem CID 132526400) has the molecular formula C78H108O30 and a molecular weight of 1525.69 g/mol. Its IUPAC name is [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate.

Molecular Properties

Compound Name[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
PubChem CID132526400
Molecular FormulaC78H108O30
Molecular Weight1525.69 g/mol
Exact Mass1524.69
IUPAC Name[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C
InChIInChI=1S/C78H108O30/c1-17-26-34-57(79)95-43-72(10,44-96-58(80)35-27-18-2)66(88)105-53-77(15,54-106-67(89)73(11,45-97-59(81)36-28-19-3)46-98-60(82)37-29-20-4)70(92)103-51-76(14,65(87)94-42-25-9)52-104-71(93)78(16,55-107-68(90)74(12,47-99-61(83)38-30-21-5)48-100-62(84)39-31-22-6)56-108-69(91)75(13,49-101-63(85)40-32-23-7)50-102-64(86)41-33-24-8/h9,17-24H,1-8,26-56H2,10-16H3
InChIKeyADVNDIOMIBQBKU-UHFFFAOYSA-N
XLogP8.54
TPSA394.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds60
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.69
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate?
The IUPAC name of [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate (CID 132526400) is [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate.
What is the SMILES notation for [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate?
The canonical SMILES for [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate is C#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C)COC(=O)C(C)(COC(=O)CCC=C)COC(=O)CCC=C.
What is the InChIKey of [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate?
The InChIKey is ADVNDIOMIBQBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H108O30/c1-17-26-34-57(79)95-43-72(10,44-96-58(80)35-27-18-2)66(88)105-53-77(15,54-106-67(89)73(11,45-97-59(81)36-28-19-3)46-98-60(82)37-29-20-4)70(92)103-51-76(14,65(87)94-42-25-9)52-104-71(93)78(16,55-107-68(90)74(12,47-99-61(83)38-30-21-5)48-100-62(84)39-31-22-6)56-108-69(91)75(13,49-101-63(85)40-32-23-7)50-102-64(86)41-33-24-8/h9,17-24H,1-8,26-56H2,10-16H3.
What are the key properties of [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate?
[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate has a molecular weight of 1525.69 g/mol, XLogP of 8.54, 60 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate is sourced from PubChem (CID 132526400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).