4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate

C13H22O4 — CID 163795906

IUPAC4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate
SMILESC=C(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-9(2)7-10(12(15)16-6)8-11(14)17-13(3,4)5/h10H,1,7-8H2,2-6H3/t10-/m1/s1
InChIKeyNATRXALESWRANW-SNVBAGLBSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate

4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate (PubChem CID 163795906) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate
PubChem CID163795906
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate
SMILESC=C(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H22O4/c1-9(2)7-10(12(15)16-6)8-11(14)17-13(3,4)5/h10H,1,7-8H2,2-6H3/t10-/m1/s1
InChIKeyNATRXALESWRANW-SNVBAGLBSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
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 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate (CID 163795906) is 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate is C=C(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate?
The InChIKey is NATRXALESWRANW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)7-10(12(15)16-6)8-11(14)17-13(3,4)5/h10H,1,7-8H2,2-6H3/t10-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate?
4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R)-2-(2-methylprop-2-enyl)butanedioate is sourced from PubChem (CID 163795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).