(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one

C10H18O3 — CID 134936788

IUPAC(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one
SMILESCC[C@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O3/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10+/m1/s1
InChIKeyBEAYQOYLQVOUKY-SCZZXKLOSA-N
MW186.25 g/mol
LogP2.10
Rot. Bonds1

About (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one (PubChem CID 134936788) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one
PubChem CID134936788
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one
SMILESCC[C@]1(C)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H18O3/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10+/m1/s1
InChIKeyBEAYQOYLQVOUKY-SCZZXKLOSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 9920448
2-t-Butyl-5-propyl-[1,3]dioxolan-4-one
CID 545784
2-t-Butyl-5-methyl[1,3]dioxolan-4-one
CID 545996
(2R,5R)-2-(tert-Butyl)-5-methyl-1,3-dioxolan-4-one
CID 10997313
(2S,5S)-2-tert-butyl-5-(propan-2-yl)-1,3-dioxolan-4-one
CID 11332890
(2S,5R)-2-(tert-butyl)-5-ethyl-5-methyl-1,3-dioxolan-4-one
CID 12860595
(2S,5R)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
CID 59043523
(3R)-3-(1-ethoxyethoxy)-4,4-dimethyloxolan-2-one
CID 6712561
2-Tert-butyl-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one
CID 22114261
2-(S)-t-butyl-5-(R)-methyl-5-(2,2,2-trifluoroethyl)-1,3-dioxolan-4-one
CID 22880251
[2-Oxo-2-(oxolan-2-yloxy)ethyl] 2-fluoro-2-methylbutanoate
CID 90141098
3-(1-Ethoxyethoxy)-4,4-dimethyl-tetrahydrofuran-2-one
CID 496685

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one (CID 134936788) is (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one is CC[C@]1(C)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one?
The InChIKey is BEAYQOYLQVOUKY-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-10(5)7(11)12-8(13-10)9(2,3)4/h8H,6H2,1-5H3/t8-,10+/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one has a molecular weight of 186.25 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-ethyl-5-methyl-1,3-dioxolan-4-one is sourced from PubChem (CID 134936788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).