2-O-tert-butyl 1-O-(3-methylbutyl) oxalate

C11H20O4 — CID 56996689

IUPAC2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
SMILESCC(C)CCOC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-8(2)6-7-14-9(12)10(13)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyNISZKJYLMVJUIG-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds3

About 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate

2-O-tert-butyl 1-O-(3-methylbutyl) oxalate (PubChem CID 56996689) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
PubChem CID56996689
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
SMILESCC(C)CCOC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-8(2)6-7-14-9(12)10(13)15-11(3,4)5/h8H,6-7H2,1-5H3
InChIKeyNISZKJYLMVJUIG-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901
ditert-butyl oxalate;hydrazine
CID 88669499
bis(4-methylpentyl) oxalate
CID 6420411
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
bis(14-methylpentadecyl) oxalate
CID 88541014
tert-butyl 4-methylpentanoate
CID 14724205
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
CID 175036487
3-methylbutyl acetate;oxophosphanium
CID 159706016

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate?
The IUPAC name of 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate (CID 56996689) is 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate.
What is the SMILES notation for 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate?
The canonical SMILES for 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate is CC(C)CCOC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate?
The InChIKey is NISZKJYLMVJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)6-7-14-9(12)10(13)15-11(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate?
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-(3-methylbutyl) oxalate is sourced from PubChem (CID 56996689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).