2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid

C9H14O5 — CID 10899674

IUPAC2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)O)O1
InChIInChI=1S/C9H14O5/c1-9(2,3)8-13-5(4-6(10)11)7(12)14-8/h5,8H,4H2,1-3H3,(H,10,11)/t5-,8-/m0/s1
InChIKeyIWECKVLILSXTOH-XNCJUZBTSA-N
MW202.21 g/mol
LogP0.78
Rot. Bonds2

About 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid

2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid (PubChem CID 10899674) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
PubChem CID10899674
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)O)O1
InChIInChI=1S/C9H14O5/c1-9(2,3)8-13-5(4-6(10)11)7(12)14-8/h5,8H,4H2,1-3H3,(H,10,11)/t5-,8-/m0/s1
InChIKeyIWECKVLILSXTOH-XNCJUZBTSA-N
XLogP0.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid (CID 10899674) is 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid is CC(C)(C)[C@@H]1OC(=O)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is IWECKVLILSXTOH-XNCJUZBTSA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2,3)8-13-5(4-6(10)11)7(12)14-8/h5,8H,4H2,1-3H3,(H,10,11)/t5-,8-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid?
2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 202.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 10899674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).