3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

C19H30O4S — CID 11772630

IUPAC3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCC(C(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H30O4S/c1-11(24-5)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(2,3)4/h11-15H,6-10H2,1-5H3
InChIKeyGONXIEZCMKDZIJ-UHFFFAOYSA-N
MW354.51 g/mol
LogP3.66
Rot. Bonds5

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

3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11772630) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11772630
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCC(C(C)(C)C)CC2)C1=O
InChIInChI=1S/C19H30O4S/c1-11(24-5)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(2,3)4/h11-15H,6-10H2,1-5H3
InChIKeyGONXIEZCMKDZIJ-UHFFFAOYSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Tert-butylcyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11163066
3-(Cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11276882
3-(4-Cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11279257
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
3-(2-Cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11472444
3-(Cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11483391
5-(2-Methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
CID 11737017

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11772630) is 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)C2CCC(C(C)(C)C)CC2)C1=O.
What is the InChIKey of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is GONXIEZCMKDZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-11(24-5)10-14-17(21)15(18(22)23-14)16(20)12-6-8-13(9-7-12)19(2,3)4/h11-15H,6-10H2,1-5H3.
What are the key properties of 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 354.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11772630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).