3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione

C19H34O3 — CID 144994306

IUPAC3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
SMILESCCC(C)CC(CC1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O3/c1-9-12(2)10-13(18(3,4)5)11-14-15(19(6,7)8)17(21)22-16(14)20/h12-15H,9-11H2,1-8H3
InChIKeyBKYLZGGHVHNEQN-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.84
Rot. Bonds5

About 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione

3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione (PubChem CID 144994306) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
PubChem CID144994306
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
SMILESCCC(C)CC(CC1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O3/c1-9-12(2)10-13(18(3,4)5)11-14-15(19(6,7)8)17(21)22-16(14)20/h12-15H,9-11H2,1-8H3
InChIKeyBKYLZGGHVHNEQN-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylbutan-2-yl)-4-(2,2,3,3-tetramethylbutyl)oxolane-2,5-dione
CID 134387509
5-tert-butyl-7-methylnonan-2-one
CID 71480963
3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
CID 126554855
3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione
CID 147611414
4-(2-methylbutyl)oxane-2,6-dione
CID 90389665
(3R,4R,5S)-4-hydroxy-5-methyl-3-[(2R)-2-methylbutyl]oxolan-2-one
CID 163073070
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
CID 145217294
5-tert-butyl-7-ethyl-3-methylundecane
CID 178132881
2,2,5-trimethyl-3-propan-2-ylheptane
CID 57158137
3-methyl-4-(2-methyldodecyl)oxolane-2,5-dione
CID 118243848
3-(2,3-dimethylbutan-2-yl)-4-(2,3,3-trimethylbutan-2-yl)oxolane-2,5-dione
CID 144564553

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione?
The IUPAC name of 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione (CID 144994306) is 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione?
The canonical SMILES for 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione is CCC(C)CC(CC1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione?
The InChIKey is BKYLZGGHVHNEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-9-12(2)10-13(18(3,4)5)11-14-15(19(6,7)8)17(21)22-16(14)20/h12-15H,9-11H2,1-8H3.
What are the key properties of 3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione?
3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione has a molecular weight of 310.48 g/mol, XLogP of 4.84, 5 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-tert-butyl-4-methylhexyl)oxolane-2,5-dione is sourced from PubChem (CID 144994306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).