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

C12H18O5 — CID 11459148

IUPAC2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid
SMILESC=CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C12H18O5/c1-5-6-12(7-8(13)14)9(15)16-10(17-12)11(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,13,14)/t10-,12+/m0/s1
InChIKeySPRAZNHBMCWGJB-CMPLNLGQSA-N
MW242.27 g/mol
LogP1.72
Rot. Bonds4

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

2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 11459148) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID11459148
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid
SMILESC=CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C12H18O5/c1-5-6-12(7-8(13)14)9(15)16-10(17-12)11(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,13,14)/t10-,12+/m0/s1
InChIKeySPRAZNHBMCWGJB-CMPLNLGQSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid (CID 11459148) is 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid is C=CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is SPRAZNHBMCWGJB-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-12(7-8(13)14)9(15)16-10(17-12)11(2,3)4/h5,10H,1,6-7H2,2-4H3,(H,13,14)/t10-,12+/m0/s1.
What are the key properties of 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid?
2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 242.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-tert-butyl-5-oxo-4-prop-2-enyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 11459148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).