2-(1,1-dioxothiolan-2-yl)octadecanoic acid

C22H42O4S — CID 154486500

IUPAC2-(1,1-dioxothiolan-2-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(23)24)21-18-16-19-27(21,25)26/h20-21H,2-19H2,1H3,(H,23,24)
InChIKeySJXBMEIQVXTVAR-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.14
Rot. Bonds17

About 2-(1,1-dioxothiolan-2-yl)octadecanoic acid

2-(1,1-dioxothiolan-2-yl)octadecanoic acid (PubChem CID 154486500) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)octadecanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)octadecanoic acid
PubChem CID154486500
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Name2-(1,1-dioxothiolan-2-yl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(23)24)21-18-16-19-27(21,25)26/h20-21H,2-19H2,1H3,(H,23,24)
InChIKeySJXBMEIQVXTVAR-UHFFFAOYSA-N
XLogP6.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.14
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-2-yl)octadecanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)octadecanoic acid (CID 154486500) is 2-(1,1-dioxothiolan-2-yl)octadecanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)octadecanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)octadecanoic acid?
The InChIKey is SJXBMEIQVXTVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22(23)24)21-18-16-19-27(21,25)26/h20-21H,2-19H2,1H3,(H,23,24).
What are the key properties of 2-(1,1-dioxothiolan-2-yl)octadecanoic acid?
2-(1,1-dioxothiolan-2-yl)octadecanoic acid has a molecular weight of 402.64 g/mol, XLogP of 6.14, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-2-yl)octadecanoic acid is sourced from PubChem (CID 154486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).