2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid

C13H24O5S — CID 61484436

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O5S/c1-10(2)3-6-18-7-4-12(13(14)15)11-5-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyVYGSWGDMABQZJE-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.57
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid

2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid (PubChem CID 61484436) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
PubChem CID61484436
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
SMILESCC(C)CCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24O5S/c1-10(2)3-6-18-7-4-12(13(14)15)11-5-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyVYGSWGDMABQZJE-UHFFFAOYSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-(3-methylbutoxy)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid (CID 61484436) is 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid is CC(C)CCOCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid?
The InChIKey is VYGSWGDMABQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-10(2)3-6-18-7-4-12(13(14)15)11-5-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid has a molecular weight of 292.40 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid is sourced from PubChem (CID 61484436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).