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

C9H16O3 — CID 10953988

IUPAC(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one
SMILESCC[C@H]1O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C9H16O3/c1-5-6-7(10)12-8(11-6)9(2,3)4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyMFADONYFMNWFQA-HTRCEHHLSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds1

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

(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one (PubChem CID 10953988) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one
PubChem CID10953988
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one
SMILESCC[C@H]1O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C9H16O3/c1-5-6-7(10)12-8(11-6)9(2,3)4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyMFADONYFMNWFQA-HTRCEHHLSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.71
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
2,5-Dimethyl-1,3-dioxolan-4-one
CID 107214
2-t-Butyl-5-methyl[1,3]dioxolan-4-one
CID 545996
(5S)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-one
CID 13198443
rel-(2R,5R)-2,5-Dimethyl-1,3-dioxolan-4-one
CID 15140209
5-Methyl-2-propyl-1,3-dioxolan-4-one
CID 296386
3,3-Dimethyl-2-methoxymethoxy-4-butanolide
CID 85085352
(2S,5R)-2-tert-butyl-2,5-dimethyl-1,3-dioxolan-4-one
CID 101996417
(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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one?
The IUPAC name of (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one (CID 10953988) is (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one?
The canonical SMILES for (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one is CC[C@H]1O[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one?
The InChIKey is MFADONYFMNWFQA-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-6-7(10)12-8(11-6)9(2,3)4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1.
What are the key properties of (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one?
(2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one has a molecular weight of 172.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-tert-butyl-5-ethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 10953988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).