11-(10-carboxydecylsulfanyl)undecanoic acid

C22H42O4S — CID 607896

IUPAC11-(10-carboxydecylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O4S/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-20-16-12-8-4-2-6-10-14-18-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKeyOHJZLOXJZJHLON-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.91
Rot. Bonds22

About 11-(10-carboxydecylsulfanyl)undecanoic acid

11-(10-carboxydecylsulfanyl)undecanoic acid (PubChem CID 607896) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is 11-(10-carboxydecylsulfanyl)undecanoic acid.

Molecular Properties

Compound Name11-(10-carboxydecylsulfanyl)undecanoic acid
PubChem CID607896
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Name11-(10-carboxydecylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O4S/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-20-16-12-8-4-2-6-10-14-18-22(25)26/h1-20H2,(H,23,24)(H,25,26)
InChIKeyOHJZLOXJZJHLON-UHFFFAOYSA-N
XLogP6.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.91
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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Related Compounds

8-(Nonylsulfanyl)octanoic acid
CID 15775255
10-Thiastearic acid
CID 128787
16-Mercaptohexadecanoic acid
CID 3522585
11-(Butylthio)-undecanoic acid
CID 229557
7-Decylsulfanylheptanoic acid
CID 44290076
12-(Ethylthio)dodecanoic acid
CID 378339
8-(5-Hexyl-tetrahydrothiophene-2-yl) octanoic acid
CID 68142792
Undecanoic acid, 11-isopropylthio-
CID 3025406
Heptanoic acid, 7-(octylthio)-
CID 4370463
10-Heptylsulfanyldecanoic acid
CID 44290283
5-(12-(18F)fluorododecylsulfanyl)pentanoic acid
CID 71462600
11-(Ethylthio)undecanoic acid
CID 122099

Frequently Asked Questions

What is the IUPAC name of 11-(10-carboxydecylsulfanyl)undecanoic acid?
The IUPAC name of 11-(10-carboxydecylsulfanyl)undecanoic acid (CID 607896) is 11-(10-carboxydecylsulfanyl)undecanoic acid.
What is the SMILES notation for 11-(10-carboxydecylsulfanyl)undecanoic acid?
The canonical SMILES for 11-(10-carboxydecylsulfanyl)undecanoic acid is O=C(O)CCCCCCCCCCSCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-(10-carboxydecylsulfanyl)undecanoic acid?
The InChIKey is OHJZLOXJZJHLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-20-16-12-8-4-2-6-10-14-18-22(25)26/h1-20H2,(H,23,24)(H,25,26).
What are the key properties of 11-(10-carboxydecylsulfanyl)undecanoic acid?
11-(10-carboxydecylsulfanyl)undecanoic acid has a molecular weight of 402.64 g/mol, XLogP of 6.91, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(10-carboxydecylsulfanyl)undecanoic acid is sourced from PubChem (CID 607896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).