2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid

C36H70O4S — CID 18993891

IUPAC2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C36H70O4S/c1-5-8-11-14-17-20-23-26-29-32-36(34(39)40,31-28-25-22-19-16-13-10-7-3)41-35(4,33(37)38)30-27-24-21-18-15-12-9-6-2/h5-32H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyZHTMZPCHCAHGHE-UHFFFAOYSA-N
MW599.02 g/mol
LogP12.37
Rot. Bonds32

About 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid

2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid (PubChem CID 18993891) has the molecular formula C36H70O4S and a molecular weight of 599.02 g/mol. Its IUPAC name is 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid.

Molecular Properties

Compound Name2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid
PubChem CID18993891
Molecular FormulaC36H70O4S
Molecular Weight599.02 g/mol
Exact Mass598.50
IUPAC Name2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCC)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C36H70O4S/c1-5-8-11-14-17-20-23-26-29-32-36(34(39)40,31-28-25-22-19-16-13-10-7-3)41-35(4,33(37)38)30-27-24-21-18-15-12-9-6-2/h5-32H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyZHTMZPCHCAHGHE-UHFFFAOYSA-N
XLogP12.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid?
The IUPAC name of 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid (CID 18993891) is 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid.
What is the SMILES notation for 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid?
The canonical SMILES for 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid is CCCCCCCCCCCC(CCCCCCCCCC)(SC(C)(CCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid?
The InChIKey is ZHTMZPCHCAHGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4S/c1-5-8-11-14-17-20-23-26-29-32-36(34(39)40,31-28-25-22-19-16-13-10-7-3)41-35(4,33(37)38)30-27-24-21-18-15-12-9-6-2/h5-32H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid?
2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid has a molecular weight of 599.02 g/mol, XLogP of 12.37, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxydodecan-2-ylsulfanyl)-2-decyltridecanoic acid is sourced from PubChem (CID 18993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).