2-(1,1-dioxothiolan-3-yl)undecanoic acid

C15H28O4S — CID 61131025

IUPAC2-(1,1-dioxothiolan-3-yl)undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28O4S/c1-2-3-4-5-6-7-8-9-14(15(16)17)13-10-11-20(18,19)12-13/h13-14H,2-12H2,1H3,(H,16,17)
InChIKeyNHGAWQNQHCKVLA-UHFFFAOYSA-N
MW304.45 g/mol
LogP3.26
Rot. Bonds10

About 2-(1,1-dioxothiolan-3-yl)undecanoic acid

2-(1,1-dioxothiolan-3-yl)undecanoic acid (PubChem CID 61131025) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)undecanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)undecanoic acid
PubChem CID61131025
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)undecanoic acid
SMILESCCCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28O4S/c1-2-3-4-5-6-7-8-9-14(15(16)17)13-10-11-20(18,19)12-13/h13-14H,2-12H2,1H3,(H,16,17)
InChIKeyNHGAWQNQHCKVLA-UHFFFAOYSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
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-(1,1-dioxothiolan-3-yl)undecanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)undecanoic acid (CID 61131025) is 2-(1,1-dioxothiolan-3-yl)undecanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)undecanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)undecanoic acid is CCCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)undecanoic acid?
The InChIKey is NHGAWQNQHCKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-2-3-4-5-6-7-8-9-14(15(16)17)13-10-11-20(18,19)12-13/h13-14H,2-12H2,1H3,(H,16,17).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)undecanoic acid?
2-(1,1-dioxothiolan-3-yl)undecanoic acid has a molecular weight of 304.45 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)undecanoic acid is sourced from PubChem (CID 61131025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).