2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate

C36H68O4S-2 — CID 18993890

IUPAC2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate
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)/p-2
InChIKeyZHTMZPCHCAHGHE-UHFFFAOYSA-L
MW597.00 g/mol
LogP9.70
Rot. Bonds32

About 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate

2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate (PubChem CID 18993890) has the molecular formula C36H68O4S-2 and a molecular weight of 597.00 g/mol. Its IUPAC name is 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate.

Molecular Properties

Compound Name2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate
PubChem CID18993890
Molecular FormulaC36H68O4S-2
Molecular Weight597.00 g/mol
Exact Mass596.48
IUPAC Name2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate
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)/p-2
InChIKeyZHTMZPCHCAHGHE-UHFFFAOYSA-L
XLogP9.70
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.00
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-hexyl-2-methylpentadecanoate
CID 57350898
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
copper(1+);2,2-dimethylheptanoate
CID 159491834
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
2-methyl-2-(methylazaniumyl)dodecanoate
CID 139609233

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate?
The IUPAC name of 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate (CID 18993890) is 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate.
What is the SMILES notation for 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate?
The canonical SMILES for 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate is CCCCCCCCCCCC(CCCCCCCCCC)(SC(C)(CCCCCCCCCC)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate?
The InChIKey is ZHTMZPCHCAHGHE-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate?
2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate has a molecular weight of 597.00 g/mol, XLogP of 9.70, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxylatododecan-2-ylsulfanyl)-2-decyltridecanoate is sourced from PubChem (CID 18993890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).