[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate

C69H108O24S4 — CID 177077939

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)CSCCC(=O)OCC(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C69H108O24S4/c1-45(2)57(74)86-33-65(13,14)37-90-61(78)49(9)29-94-25-21-53(70)82-41-69(42-83-54(71)22-26-95-30-50(10)62(79)91-38-66(15,16)34-87-58(75)46(3)4,43-84-55(72)23-27-96-31-51(11)63(80)92-39-67(17,18)35-88-59(76)47(5)6)44-85-56(73)24-28-97-32-52(12)64(81)93-40-68(19,20)36-89-60(77)48(7)8/h49-52H,1,3,5,7,21-44H2,2,4,6,8-20H3
InChIKeyLDBQLHMCAJRBDQ-UHFFFAOYSA-N
MW1449.87 g/mol
LogP9.94
Rot. Bonds52

About [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate

[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate (PubChem CID 177077939) has the molecular formula C69H108O24S4 and a molecular weight of 1449.87 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
PubChem CID177077939
Molecular FormulaC69H108O24S4
Molecular Weight1449.87 g/mol
Exact Mass1448.61
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(C)(C)COC(=O)C(C)CSCCC(=O)OCC(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C69H108O24S4/c1-45(2)57(74)86-33-65(13,14)37-90-61(78)49(9)29-94-25-21-53(70)82-41-69(42-83-54(71)22-26-95-30-50(10)62(79)91-38-66(15,16)34-87-58(75)46(3)4,43-84-55(72)23-27-96-31-51(11)63(80)92-39-67(17,18)35-88-59(76)47(5)6)44-85-56(73)24-28-97-32-52(12)64(81)93-40-68(19,20)36-89-60(77)48(7)8/h49-52H,1,3,5,7,21-44H2,2,4,6,8-20H3
InChIKeyLDBQLHMCAJRBDQ-UHFFFAOYSA-N
XLogP9.94
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds52
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.87
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}

Analyze [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate (CID 177077939) is [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate is C=C(C)C(=O)OCC(C)(C)COC(=O)C(C)CSCCC(=O)OCC(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)(COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C)COC(=O)CCSCC(C)C(=O)OCC(C)(C)COC(=O)C(=C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate?
The InChIKey is LDBQLHMCAJRBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H108O24S4/c1-45(2)57(74)86-33-65(13,14)37-90-61(78)49(9)29-94-25-21-53(70)82-41-69(42-83-54(71)22-26-95-30-50(10)62(79)91-38-66(15,16)34-87-58(75)46(3)4,43-84-55(72)23-27-96-31-51(11)63(80)92-39-67(17,18)35-88-59(76)47(5)6)44-85-56(73)24-28-97-32-52(12)64(81)93-40-68(19,20)36-89-60(77)48(7)8/h49-52H,1,3,5,7,21-44H2,2,4,6,8-20H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate?
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate has a molecular weight of 1449.87 g/mol, XLogP of 9.94, 52 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-[3-[3-[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxy]-2,2-bis[3-[3-[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propoxy]-2-methyl-3-oxopropyl]sulfanylpropanoyloxymethyl]propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 177077939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).