propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate

C13H24O3 — CID 175223520

IUPACpropan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
SMILESCC(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C13H24O3/c1-8(2)13(9(3)4,11(7)14)12(15)16-10(5)6/h8-10H,1-7H3
InChIKeyLYMFYZLEHGPMBX-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.83
Rot. Bonds5

About propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate

propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate (PubChem CID 175223520) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
PubChem CID175223520
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namepropan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
SMILESCC(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C13H24O3/c1-8(2)13(9(3)4,11(7)14)12(15)16-10(5)6/h8-10H,1-7H3
InChIKeyLYMFYZLEHGPMBX-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.83
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

propan-2-yl 2-acetyl-3-oxo-2-propan-2-yloxybutanoate
CID 175257909
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
CID 173451742
propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate
CID 174581736
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
propan-2-yl 2,2-difluoro-2-iodoacetate
CID 4738502

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate (CID 175223520) is propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate is CC(=O)C(C(=O)OC(C)C)(C(C)C)C(C)C.
What is the InChIKey of propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is LYMFYZLEHGPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-8(2)13(9(3)4,11(7)14)12(15)16-10(5)6/h8-10H,1-7H3.
What are the key properties of propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate?
propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 228.33 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 175223520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).