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

C12H22O5S — CID 54955975

IUPAC4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
SMILESCCCCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-2-3-6-17-7-4-11(12(13)14)10-5-8-18(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyFBTFXDTXXBOQTC-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.33
Rot. Bonds8

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

4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid (PubChem CID 54955975) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
PubChem CID54955975
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
SMILESCCCCOCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-2-3-6-17-7-4-11(12(13)14)10-5-8-18(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyFBTFXDTXXBOQTC-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.33
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 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid?
The IUPAC name of 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid (CID 54955975) is 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid.
What is the SMILES notation for 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid?
The canonical SMILES for 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid is CCCCOCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid?
The InChIKey is FBTFXDTXXBOQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-2-3-6-17-7-4-11(12(13)14)10-5-8-18(15,16)9-10/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid?
4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid has a molecular weight of 278.37 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid is sourced from PubChem (CID 54955975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).