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

C14H22O5 — CID 11402979

IUPAC2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)=CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H22O5/c1-9(2)6-7-14(8-10(15)16)11(17)18-12(19-14)13(3,4)5/h6,12H,7-8H2,1-5H3,(H,15,16)/t12-,14+/m0/s1
InChIKeySTMVYDMPZCYJIY-GXTWGEPZSA-N
MW270.32 g/mol
LogP2.50
Rot. Bonds4

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

2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid (PubChem CID 11402979) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
PubChem CID11402979
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
SMILESCC(C)=CC[C@]1(CC(=O)O)O[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C14H22O5/c1-9(2)6-7-14(8-10(15)16)11(17)18-12(19-14)13(3,4)5/h6,12H,7-8H2,1-5H3,(H,15,16)/t12-,14+/m0/s1
InChIKeySTMVYDMPZCYJIY-GXTWGEPZSA-N
XLogP2.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.50
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-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid (CID 11402979) is 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid is CC(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-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is STMVYDMPZCYJIY-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H22O5/c1-9(2)6-7-14(8-10(15)16)11(17)18-12(19-14)13(3,4)5/h6,12H,7-8H2,1-5H3,(H,15,16)/t12-,14+/m0/s1.
What are the key properties of 2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid?
2-[(2R,4R)-2-tert-butyl-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 270.32 g/mol, XLogP of 2.50, 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-4-(3-methylbut-2-enyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 11402979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).