2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid

C12H22O5S — CID 103034780

IUPAC2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid
SMILESCOC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-12(2,17-3)6-4-10(11(13)14)9-5-7-18(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyVMASLCDCQSMPDH-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.33
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid

2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid (PubChem CID 103034780) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid
PubChem CID103034780
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid
SMILESCOC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22O5S/c1-12(2,17-3)6-4-10(11(13)14)9-5-7-18(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyVMASLCDCQSMPDH-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid (CID 103034780) is 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid is COC(C)(C)CCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid?
The InChIKey is VMASLCDCQSMPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-12(2,17-3)6-4-10(11(13)14)9-5-7-18(15,16)8-9/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-methoxy-5-methylhexanoic acid has a molecular weight of 278.37 g/mol, XLogP of 1.33, 6 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)-5-methoxy-5-methylhexanoic acid is sourced from PubChem (CID 103034780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).