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

C20H38O4S — CID 154486498

IUPAC2-(1,1-dioxothiolan-2-yl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(20(21)22)19-16-14-17-25(19,23)24/h18-19H,2-17H2,1H3,(H,21,22)
InChIKeyXXFNXCGXGQVSLO-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.36
Rot. Bonds15

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

2-(1,1-dioxothiolan-2-yl)hexadecanoic acid (PubChem CID 154486498) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)hexadecanoic acid
PubChem CID154486498
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name2-(1,1-dioxothiolan-2-yl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O
InChIInChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(20(21)22)19-16-14-17-25(19,23)24/h18-19H,2-17H2,1H3,(H,21,22)
InChIKeyXXFNXCGXGQVSLO-UHFFFAOYSA-N
XLogP5.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.36
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)hexadecanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid (CID 154486498) is 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C1CCCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid?
The InChIKey is XXFNXCGXGQVSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(20(21)22)19-16-14-17-25(19,23)24/h18-19H,2-17H2,1H3,(H,21,22).
What are the key properties of 2-(1,1-dioxothiolan-2-yl)hexadecanoic acid?
2-(1,1-dioxothiolan-2-yl)hexadecanoic acid has a molecular weight of 374.59 g/mol, XLogP of 5.36, 15 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)hexadecanoic acid is sourced from PubChem (CID 154486498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).