5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid

C36H70O5S2 — CID 22908245

IUPAC5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCC(C)SC(CCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C36H70O5S2/c1-7-9-11-13-15-17-19-21-23-29(3)42-33(31(5)35(37)38)25-27-41-28-26-34(32(6)36(39)40)43-30(4)24-22-20-18-16-14-12-10-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyWNMCQROMDNGXDG-UHFFFAOYSA-N
MW647.09 g/mol
LogP11.27
Rot. Bonds32

About 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid

5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid (PubChem CID 22908245) has the molecular formula C36H70O5S2 and a molecular weight of 647.09 g/mol. Its IUPAC name is 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
PubChem CID22908245
Molecular FormulaC36H70O5S2
Molecular Weight647.09 g/mol
Exact Mass646.47
IUPAC Name5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCCCCCCCCC(C)SC(CCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C36H70O5S2/c1-7-9-11-13-15-17-19-21-23-29(3)42-33(31(5)35(37)38)25-27-41-28-26-34(32(6)36(39)40)43-30(4)24-22-20-18-16-14-12-10-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40)
InChIKeyWNMCQROMDNGXDG-UHFFFAOYSA-N
XLogP11.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The IUPAC name of 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid (CID 22908245) is 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The canonical SMILES for 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid is CCCCCCCCCCC(C)SC(CCOCCC(SC(C)CCCCCCCCCC)C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
The InChIKey is WNMCQROMDNGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O5S2/c1-7-9-11-13-15-17-19-21-23-29(3)42-33(31(5)35(37)38)25-27-41-28-26-34(32(6)36(39)40)43-30(4)24-22-20-18-16-14-12-10-8-2/h29-34H,7-28H2,1-6H3,(H,37,38)(H,39,40).
What are the key properties of 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid?
5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid has a molecular weight of 647.09 g/mol, XLogP of 11.27, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-3-dodecan-2-ylsulfanylpentoxy)-3-dodecan-2-ylsulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 22908245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).