2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid

C14H24O6S — CID 107889822

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
SMILESCCCC(C)C(C(=O)O)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-4-6-10(3)14(12(15)16,13(17)20-5-2)11-7-8-21(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyGYHJXTJUXGCJDQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.49
Rot. Bonds7

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

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid (PubChem CID 107889822) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
PubChem CID107889822
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid
SMILESCCCC(C)C(C(=O)O)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-4-6-10(3)14(12(15)16,13(17)20-5-2)11-7-8-21(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyGYHJXTJUXGCJDQ-UHFFFAOYSA-N
XLogP1.49
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
CID 103972504
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973459
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(trimethylsilylmethyl)propanoic acid
CID 106324344
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
2-(1,1-dioxothiolan-3-yl)-2-methylpentan-1-ol
CID 66025467
ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
CID 118201125
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526256
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
CID 83168418
2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid (CID 107889822) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid is CCCC(C)C(C(=O)O)(C(=O)OCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid?
The InChIKey is GYHJXTJUXGCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-4-6-10(3)14(12(15)16,13(17)20-5-2)11-7-8-21(18,19)9-11/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid has a molecular weight of 320.41 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylhexanoic acid is sourced from PubChem (CID 107889822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).