tert-butyl 2-formyl-2-methyl-5-oxohexanoate

C12H20O4 — CID 132551540

IUPACtert-butyl 2-formyl-2-methyl-5-oxohexanoate
SMILESCC(=O)CCC(C)(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyDSILIMDZCRXKQV-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.90
Rot. Bonds5

About tert-butyl 2-formyl-2-methyl-5-oxohexanoate

tert-butyl 2-formyl-2-methyl-5-oxohexanoate (PubChem CID 132551540) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 2-formyl-2-methyl-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 2-formyl-2-methyl-5-oxohexanoate
PubChem CID132551540
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 2-formyl-2-methyl-5-oxohexanoate
SMILESCC(=O)CCC(C)(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O4/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3
InChIKeyDSILIMDZCRXKQV-UHFFFAOYSA-N
XLogP1.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
CID 174505401
tert-butyl N-(3,3-dimethyl-6-oxoheptyl)-N-methylcarbamate
CID 169213307
tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
(5R)-5-hydroxy-5,6-dimethylheptan-2-one
CID 14824861
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
tert-butyl 2-amino-2-formyl-4,4-dimethylhexanoate
CID 174373487
methyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 57150729
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl acetate
CID 159704758
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-2-methyl-5-oxohexanoate?
The IUPAC name of tert-butyl 2-formyl-2-methyl-5-oxohexanoate (CID 132551540) is tert-butyl 2-formyl-2-methyl-5-oxohexanoate.
What is the SMILES notation for tert-butyl 2-formyl-2-methyl-5-oxohexanoate?
The canonical SMILES for tert-butyl 2-formyl-2-methyl-5-oxohexanoate is CC(=O)CCC(C)(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-formyl-2-methyl-5-oxohexanoate?
The InChIKey is DSILIMDZCRXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-formyl-2-methyl-5-oxohexanoate?
tert-butyl 2-formyl-2-methyl-5-oxohexanoate has a molecular weight of 228.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-2-methyl-5-oxohexanoate is sourced from PubChem (CID 132551540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).