3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

C18H28O4S — CID 11279257

IUPAC3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H28O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3
InChIKeyDEJWYPNTLPWIOJ-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.56
Rot. Bonds8

About 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11279257) has the molecular formula C18H28O4S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11279257
Molecular FormulaC18H28O4S
Molecular Weight340.49 g/mol
Exact Mass340.17
IUPAC Name3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H28O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3
InChIKeyDEJWYPNTLPWIOJ-UHFFFAOYSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
3-(Cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11276882
3-(2-Cyclohexylacetyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11300482
3-(Cyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11334621
3-(3-Methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11335267
5-(2-Methylsulfanylpropyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxolane-2,4-dione
CID 11335954
5-(2-Methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
CID 11392032
3-(2-Cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11472444
3-(Cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11483391

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11279257) is 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O.
What is the InChIKey of 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is DEJWYPNTLPWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-12(23-2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3.
What are the key properties of 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 340.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11279257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).