(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate

C13H24O5S — CID 146369468

IUPAC(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1CCOS1(=O)=O)C(C)C
InChIInChI=1S/C13H24O5S/c1-9(2)8-13(5,10(3)4)12(14)18-11-6-7-17-19(11,15)16/h9-11H,6-8H2,1-5H3
InChIKeyVUYCPPGXHOYKEE-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.31
Rot. Bonds5

About (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate

(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 146369468) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID146369468
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC Name(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC1CCOS1(=O)=O)C(C)C
InChIInChI=1S/C13H24O5S/c1-9(2)8-13(5,10(3)4)12(14)18-11-6-7-17-19(11,15)16/h9-11H,6-8H2,1-5H3
InChIKeyVUYCPPGXHOYKEE-UHFFFAOYSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate (CID 146369468) is (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC1CCOS1(=O)=O)C(C)C.
What is the InChIKey of (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is VUYCPPGXHOYKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-9(2)8-13(5,10(3)4)12(14)18-11-6-7-17-19(11,15)16/h9-11H,6-8H2,1-5H3.
What are the key properties of (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate?
(2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 292.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 146369468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).