10-(9-carboxynonylsulfanyl)decanoic acid

C20H38O4S — CID 22572392

IUPAC10-(9-carboxynonylsulfanyl)decanoic acid
SMILESO=C(O)CCCCCCCCCSCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4S/c21-19(22)15-11-7-3-1-5-9-13-17-25-18-14-10-6-2-4-8-12-16-20(23)24/h1-18H2,(H,21,22)(H,23,24)
InChIKeyXPOCDXWLYSCZTM-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.13
Rot. Bonds20

About 10-(9-carboxynonylsulfanyl)decanoic acid

10-(9-carboxynonylsulfanyl)decanoic acid (PubChem CID 22572392) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 10-(9-carboxynonylsulfanyl)decanoic acid.

Molecular Properties

Compound Name10-(9-carboxynonylsulfanyl)decanoic acid
PubChem CID22572392
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name10-(9-carboxynonylsulfanyl)decanoic acid
SMILESO=C(O)CCCCCCCCCSCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O4S/c21-19(22)15-11-7-3-1-5-9-13-17-25-18-14-10-6-2-4-8-12-16-20(23)24/h1-18H2,(H,21,22)(H,23,24)
InChIKeyXPOCDXWLYSCZTM-UHFFFAOYSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.13
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

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
6-octadecylsulfanylhexanoic acid
CID 21260175
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
6-(8-oxooctylsulfanyl)hexanoic acid
CID 155263954
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
CID 117097954
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 10-(9-carboxynonylsulfanyl)decanoic acid?
The IUPAC name of 10-(9-carboxynonylsulfanyl)decanoic acid (CID 22572392) is 10-(9-carboxynonylsulfanyl)decanoic acid.
What is the SMILES notation for 10-(9-carboxynonylsulfanyl)decanoic acid?
The canonical SMILES for 10-(9-carboxynonylsulfanyl)decanoic acid is O=C(O)CCCCCCCCCSCCCCCCCCCC(=O)O.
What is the InChIKey of 10-(9-carboxynonylsulfanyl)decanoic acid?
The InChIKey is XPOCDXWLYSCZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c21-19(22)15-11-7-3-1-5-9-13-17-25-18-14-10-6-2-4-8-12-16-20(23)24/h1-18H2,(H,21,22)(H,23,24).
What are the key properties of 10-(9-carboxynonylsulfanyl)decanoic acid?
10-(9-carboxynonylsulfanyl)decanoic acid has a molecular weight of 374.59 g/mol, XLogP of 6.13, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(9-carboxynonylsulfanyl)decanoic acid is sourced from PubChem (CID 22572392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).