3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid

C42H76O6S — CID 22418597

IUPAC3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCC(COC(=O)CCCCCCCCCCCC1CCCCC1)OC(=O)CCCCCCCCCCCC1CCCCC1
InChIInChI=1S/C42H76O6S/c43-40(44)33-34-49-36-39(48-42(46)32-24-14-10-6-2-4-8-12-18-26-38-29-21-16-22-30-38)35-47-41(45)31-23-13-9-5-1-3-7-11-17-25-37-27-19-15-20-28-37/h37-39H,1-36H2,(H,43,44)
InChIKeyMQUUUOUXQAUIRZ-UHFFFAOYSA-N
MW709.13 g/mol
LogP12.39
Rot. Bonds32

About 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid

3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid (PubChem CID 22418597) has the molecular formula C42H76O6S and a molecular weight of 709.13 g/mol. Its IUPAC name is 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid
PubChem CID22418597
Molecular FormulaC42H76O6S
Molecular Weight709.13 g/mol
Exact Mass708.54
IUPAC Name3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCC(COC(=O)CCCCCCCCCCCC1CCCCC1)OC(=O)CCCCCCCCCCCC1CCCCC1
InChIInChI=1S/C42H76O6S/c43-40(44)33-34-49-36-39(48-42(46)32-24-14-10-6-2-4-8-12-18-26-38-29-21-16-22-30-38)35-47-41(45)31-23-13-9-5-1-3-7-11-17-25-37-27-19-15-20-28-37/h37-39H,1-36H2,(H,43,44)
InChIKeyMQUUUOUXQAUIRZ-UHFFFAOYSA-N
XLogP12.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.13
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid (CID 22418597) is 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid is O=C(O)CCSCC(COC(=O)CCCCCCCCCCCC1CCCCC1)OC(=O)CCCCCCCCCCCC1CCCCC1.
What is the InChIKey of 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid?
The InChIKey is MQUUUOUXQAUIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O6S/c43-40(44)33-34-49-36-39(48-42(46)32-24-14-10-6-2-4-8-12-18-26-38-29-21-16-22-30-38)35-47-41(45)31-23-13-9-5-1-3-7-11-17-25-37-27-19-15-20-28-37/h37-39H,1-36H2,(H,43,44).
What are the key properties of 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid?
3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid has a molecular weight of 709.13 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid is sourced from PubChem (CID 22418597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).