[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate

C69H132O8S4 — CID 22908306

IUPAC[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
SMILESCCCCCCC(CCCC)CSCC(C)C(=O)OCC(COC(=O)C(C)CSCC(CCCC)CCCCCC)(COC(=O)C(C)CSCC(CCCC)CCCCCC)COC(=O)C(C)CSCC(CCCC)CCCCCC
InChIInChI=1S/C69H132O8S4/c1-13-21-29-33-41-61(37-25-17-5)49-78-45-57(9)65(70)74-53-69(54-75-66(71)58(10)46-79-50-62(38-26-18-6)42-34-30-22-14-2,55-76-67(72)59(11)47-80-51-63(39-27-19-7)43-35-31-23-15-3)56-77-68(73)60(12)48-81-52-64(40-28-20-8)44-36-32-24-16-4/h57-64H,13-56H2,1-12H3
InChIKeyMFVSZLZRTCYVFY-UHFFFAOYSA-N
MW1218.07 g/mol
LogP20.73
Rot. Bonds60

About [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate

[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate (PubChem CID 22908306) has the molecular formula C69H132O8S4 and a molecular weight of 1218.07 g/mol. Its IUPAC name is [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Name[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
PubChem CID22908306
Molecular FormulaC69H132O8S4
Molecular Weight1218.07 g/mol
Exact Mass1216.88
IUPAC Name[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate
SMILESCCCCCCC(CCCC)CSCC(C)C(=O)OCC(COC(=O)C(C)CSCC(CCCC)CCCCCC)(COC(=O)C(C)CSCC(CCCC)CCCCCC)COC(=O)C(C)CSCC(CCCC)CCCCCC
InChIInChI=1S/C69H132O8S4/c1-13-21-29-33-41-61(37-25-17-5)49-78-45-57(9)65(70)74-53-69(54-75-66(71)58(10)46-79-50-62(38-26-18-6)42-34-30-22-14-2,55-76-67(72)59(11)47-80-51-63(39-27-19-7)43-35-31-23-15-3)56-77-68(73)60(12)48-81-52-64(40-28-20-8)44-36-32-24-16-4/h57-64H,13-56H2,1-12H3
InChIKeyMFVSZLZRTCYVFY-UHFFFAOYSA-N
XLogP20.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.07
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate?
The IUPAC name of [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate (CID 22908306) is [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate?
The canonical SMILES for [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate is CCCCCCC(CCCC)CSCC(C)C(=O)OCC(COC(=O)C(C)CSCC(CCCC)CCCCCC)(COC(=O)C(C)CSCC(CCCC)CCCCCC)COC(=O)C(C)CSCC(CCCC)CCCCCC.
What is the InChIKey of [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate?
The InChIKey is MFVSZLZRTCYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132O8S4/c1-13-21-29-33-41-61(37-25-17-5)49-78-45-57(9)65(70)74-53-69(54-75-66(71)58(10)46-79-50-62(38-26-18-6)42-34-30-22-14-2,55-76-67(72)59(11)47-80-51-63(39-27-19-7)43-35-31-23-15-3)56-77-68(73)60(12)48-81-52-64(40-28-20-8)44-36-32-24-16-4/h57-64H,13-56H2,1-12H3.
What are the key properties of [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate?
[3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate has a molecular weight of 1218.07 g/mol, XLogP of 20.73, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxy-2,2-bis[[3-(2-butyloctylsulfanyl)-2-methylpropanoyl]oxymethyl]propyl] 3-(2-butyloctylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 22908306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).