tert-butyl 2-methyl-3-oxopentanoate

C10H18O3 — CID 11412794

IUPACtert-butyl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h7H,6H2,1-5H3
InChIKeyAMUJTULVPVRWSC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl 2-methyl-3-oxopentanoate

tert-butyl 2-methyl-3-oxopentanoate (PubChem CID 11412794) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxopentanoate
PubChem CID11412794
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametert-butyl 2-methyl-3-oxopentanoate
SMILESCCC(=O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h7H,6H2,1-5H3
InChIKeyAMUJTULVPVRWSC-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2,4,6-trimethyl-3,5,7-trioxononyl) carbonate
CID 164665275
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
CID 66339441
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797
ditert-butyl 2-(4-oxohexan-2-yl)propanedioate
CID 10686746
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-bromopropanoate
CID 12882378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxopentanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxopentanoate (CID 11412794) is tert-butyl 2-methyl-3-oxopentanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxopentanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxopentanoate is CCC(=O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-oxopentanoate?
The InChIKey is AMUJTULVPVRWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-8(11)7(2)9(12)13-10(3,4)5/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-oxopentanoate?
tert-butyl 2-methyl-3-oxopentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxopentanoate is sourced from PubChem (CID 11412794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).