5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid

C11H20O3S2 — CID 13254315

IUPAC5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid
SMILESCC1(C)SCCC(CCCCC(=O)O)S1=O
InChIInChI=1S/C11H20O3S2/c1-11(2)15-8-7-9(16(11)14)5-3-4-6-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyIWUXRIOUNICPCA-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.62
Rot. Bonds5

About 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid

5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid (PubChem CID 13254315) has the molecular formula C11H20O3S2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid
PubChem CID13254315
Molecular FormulaC11H20O3S2
Molecular Weight264.41 g/mol
Exact Mass264.09
IUPAC Name5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid
SMILESCC1(C)SCCC(CCCCC(=O)O)S1=O
InChIInChI=1S/C11H20O3S2/c1-11(2)15-8-7-9(16(11)14)5-3-4-6-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyIWUXRIOUNICPCA-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.62
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 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid?
The IUPAC name of 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid (CID 13254315) is 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid?
The canonical SMILES for 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid is CC1(C)SCCC(CCCCC(=O)O)S1=O.
What is the InChIKey of 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid?
The InChIKey is IWUXRIOUNICPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S2/c1-11(2)15-8-7-9(16(11)14)5-3-4-6-10(12)13/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid?
5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid has a molecular weight of 264.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-oxo-1,3-dithian-4-yl)pentanoic acid is sourced from PubChem (CID 13254315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).