3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione

C21H38O3 — CID 167011648

IUPAC3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione
SMILESCC(CC(C)(C)C)C(C)(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C
InChIInChI=1S/C21H38O3/c1-13(12-18(2,3)4)20(8,9)21(10,11)15-14(19(5,6)7)16(22)24-17(15)23/h13-15H,12H2,1-11H3
InChIKeyGTPLNSBGQRHDAL-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.47
Rot. Bonds4

About 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione

3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione (PubChem CID 167011648) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione
PubChem CID167011648
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione
SMILESCC(CC(C)(C)C)C(C)(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C
InChIInChI=1S/C21H38O3/c1-13(12-18(2,3)4)20(8,9)21(10,11)15-14(19(5,6)7)16(22)24-17(15)23/h13-15H,12H2,1-11H3
InChIKeyGTPLNSBGQRHDAL-UHFFFAOYSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-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-(2,3-dimethylbutan-2-yl)-4-(2,3,3-trimethylbutan-2-yl)oxolane-2,5-dione
CID 144564553
3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
CID 126554855
3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
CID 144994306
3-(2,3-dimethylbutan-2-yl)-4-(2,2,3,3-tetramethylbutyl)oxolane-2,5-dione
CID 134387509
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
azane;furan-2,5-dione;2,2,4-trimethylpentane
CID 170852244
3-carbamoyl-5-[4-(2,2-dimethylpropyl)-2,5-dioxooxolan-3-yl]-2,5-dimethylhexanoic acid
CID 88545485
3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 123156695
(3R)-2-tert-butyl-3-propan-2-ylcyclobutan-1-one
CID 89189878
3,4,6,6-tetramethylheptan-3-ylphosphane
CID 88561527
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
2,2,4,5,5,6,6,8,9,9-decamethylundecane
CID 144640849

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione?
The IUPAC name of 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione (CID 167011648) is 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione?
The canonical SMILES for 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione is CC(CC(C)(C)C)C(C)(C)C(C)(C)C1C(=O)OC(=O)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione?
The InChIKey is GTPLNSBGQRHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-13(12-18(2,3)4)20(8,9)21(10,11)15-14(19(5,6)7)16(22)24-17(15)23/h13-15H,12H2,1-11H3.
What are the key properties of 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione?
3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione has a molecular weight of 338.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione is sourced from PubChem (CID 167011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).