4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one

C14H24O4 — CID 59907763

IUPAC4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one
SMILESC[C@@H](C(=O)C1OC(=O)OC1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-8(13(2,3)4)9(15)10-11(14(5,6)7)18-12(16)17-10/h8,10-11H,1-7H3/t8-,10?,11?/m0/s1
InChIKeyWUJQTNIRDXNLAC-PUSIOWJLSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds2

About 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one

4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one (PubChem CID 59907763) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one
PubChem CID59907763
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one
SMILESC[C@@H](C(=O)C1OC(=O)OC1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-8(13(2,3)4)9(15)10-11(14(5,6)7)18-12(16)17-10/h8,10-11H,1-7H3/t8-,10?,11?/m0/s1
InChIKeyWUJQTNIRDXNLAC-PUSIOWJLSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-4-tert-butyl-5-propan-2-yl-1,3-dioxolan-2-one
CID 135210558
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
4-tert-butyl-5-(2-methylbutan-2-yl)-1,3-dioxolan-2-one
CID 130249068
3-(2,3,3-trimethylbutanoyl)cyclopentan-1-one
CID 130506964
(4S,5S)-2-oxo-1,3-dioxolane-4,5-dicarboxylic acid
CID 102101581
4,5,6-tritert-butyl-3-propan-2-yloxan-2-one
CID 130271508
4,5-ditert-butyl-1,3-oxathiolan-2-one
CID 20744982
(4S,6R)-4,6-di(propan-2-yl)-1,3-dioxan-2-one
CID 59787451
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
2,3,3-trimethylbutanoate
CID 18945621
(2R)-2,3,3-trimethylbutanamide
CID 11579125

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one (CID 59907763) is 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one is C[C@@H](C(=O)C1OC(=O)OC1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one?
The InChIKey is WUJQTNIRDXNLAC-PUSIOWJLSA-N. The full InChI is InChI=1S/C14H24O4/c1-8(13(2,3)4)9(15)10-11(14(5,6)7)18-12(16)17-10/h8,10-11H,1-7H3/t8-,10?,11?/m0/s1.
What are the key properties of 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one?
4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(2R)-2,3,3-trimethylbutanoyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 59907763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).