butyl 4,4-dimethyl-3-oxopentanoate

C11H20O3 — CID 3020841

IUPACbutyl 4,4-dimethyl-3-oxopentanoate
SMILESCCCCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-14-10(13)8-9(12)11(2,3)4/h5-8H2,1-4H3
InChIKeyZSQISGIWXTVFEZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds5

About butyl 4,4-dimethyl-3-oxopentanoate

butyl 4,4-dimethyl-3-oxopentanoate (PubChem CID 3020841) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Namebutyl 4,4-dimethyl-3-oxopentanoate
PubChem CID3020841
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutyl 4,4-dimethyl-3-oxopentanoate
SMILESCCCCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-6-7-14-10(13)8-9(12)11(2,3)4/h5-8H2,1-4H3
InChIKeyZSQISGIWXTVFEZ-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4,4-dimethyl-3-oxopentanoate?
The IUPAC name of butyl 4,4-dimethyl-3-oxopentanoate (CID 3020841) is butyl 4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for butyl 4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for butyl 4,4-dimethyl-3-oxopentanoate is CCCCOC(=O)CC(=O)C(C)(C)C.
What is the InChIKey of butyl 4,4-dimethyl-3-oxopentanoate?
The InChIKey is ZSQISGIWXTVFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-14-10(13)8-9(12)11(2,3)4/h5-8H2,1-4H3.
What are the key properties of butyl 4,4-dimethyl-3-oxopentanoate?
butyl 4,4-dimethyl-3-oxopentanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 3020841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).