[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate

C39H76O5S2 — CID 171487307

IUPAC[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(O)CCCCCOC(=O)C(SCCCCC)SCCCCC
InChIInChI=1S/C39H76O5S2/c1-5-9-13-15-16-20-28-35(27-19-14-10-6-2)37(41)43-31-23-17-21-29-36(40)30-22-18-24-32-44-38(42)39(45-33-25-11-7-3)46-34-26-12-8-4/h35-36,39-40H,5-34H2,1-4H3
InChIKeyBKXNNHCUCNYYQR-UHFFFAOYSA-N
MW689.17 g/mol
LogP12.06
Rot. Bonds36

About [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate

[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate (PubChem CID 171487307) has the molecular formula C39H76O5S2 and a molecular weight of 689.17 g/mol. Its IUPAC name is [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate
PubChem CID171487307
Molecular FormulaC39H76O5S2
Molecular Weight689.17 g/mol
Exact Mass688.51
IUPAC Name[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(O)CCCCCOC(=O)C(SCCCCC)SCCCCC
InChIInChI=1S/C39H76O5S2/c1-5-9-13-15-16-20-28-35(27-19-14-10-6-2)37(41)43-31-23-17-21-29-36(40)30-22-18-24-32-44-38(42)39(45-33-25-11-7-3)46-34-26-12-8-4/h35-36,39-40H,5-34H2,1-4H3
InChIKeyBKXNNHCUCNYYQR-UHFFFAOYSA-N
XLogP12.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate?
The IUPAC name of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate (CID 171487307) is [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate.
What is the SMILES notation for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate?
The canonical SMILES for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(O)CCCCCOC(=O)C(SCCCCC)SCCCCC.
What is the InChIKey of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate?
The InChIKey is BKXNNHCUCNYYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O5S2/c1-5-9-13-15-16-20-28-35(27-19-14-10-6-2)37(41)43-31-23-17-21-29-36(40)30-22-18-24-32-44-38(42)39(45-33-25-11-7-3)46-34-26-12-8-4/h35-36,39-40H,5-34H2,1-4H3.
What are the key properties of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate?
[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate has a molecular weight of 689.17 g/mol, XLogP of 12.06, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-hydroxyundecyl] 2-hexyldecanoate is sourced from PubChem (CID 171487307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).