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

C14H26O4S — CID 61131222

IUPAC2-(1,1-dioxothiolan-3-yl)decanoic acid
SMILESCCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-13(14(15)16)12-9-10-19(17,18)11-12/h12-13H,2-11H2,1H3,(H,15,16)
InChIKeyHEKFSQPWCDSDJR-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.87
Rot. Bonds9

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

2-(1,1-dioxothiolan-3-yl)decanoic acid (PubChem CID 61131222) has the molecular formula C14H26O4S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)decanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)decanoic acid
PubChem CID61131222
Molecular FormulaC14H26O4S
Molecular Weight290.43 g/mol
Exact Mass290.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)decanoic acid
SMILESCCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-13(14(15)16)12-9-10-19(17,18)11-12/h12-13H,2-11H2,1H3,(H,15,16)
InChIKeyHEKFSQPWCDSDJR-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.87
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)decanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)decanoic acid (CID 61131222) is 2-(1,1-dioxothiolan-3-yl)decanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)decanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)decanoic acid is CCCCCCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)decanoic acid?
The InChIKey is HEKFSQPWCDSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-2-3-4-5-6-7-8-13(14(15)16)12-9-10-19(17,18)11-12/h12-13H,2-11H2,1H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)decanoic acid?
2-(1,1-dioxothiolan-3-yl)decanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.87, 9 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)decanoic acid is sourced from PubChem (CID 61131222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).