4-oxopentyl 2,2-dimethylbutanoate

C11H20O3 — CID 167427927

IUPAC4-oxopentyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(C)=O
InChIInChI=1S/C11H20O3/c1-5-11(3,4)10(13)14-8-6-7-9(2)12/h5-8H2,1-4H3
InChIKeyAIKFZJJNTGWKBV-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds6

About 4-oxopentyl 2,2-dimethylbutanoate

4-oxopentyl 2,2-dimethylbutanoate (PubChem CID 167427927) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-oxopentyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-oxopentyl 2,2-dimethylbutanoate
PubChem CID167427927
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-oxopentyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(C)=O
InChIInChI=1S/C11H20O3/c1-5-11(3,4)10(13)14-8-6-7-9(2)12/h5-8H2,1-4H3
InChIKeyAIKFZJJNTGWKBV-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}

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Related Compounds

Ethyl pivaloylacetate
CID 86950
Isoamyl levulinate
CID 522404
Ethyl 3,3-dimethylbutyrate
CID 79284
Ethyl 2,2-diethylacetoacetate
CID 538781
Ethyl 2,2-diethylbutyrate
CID 523544
Butyl 3,3-dimethylbutyrate
CID 3020536
Ethyl 2,2-dimethylbutanoate
CID 12647075
Isopropyl 3,3-dimethylbutyrate
CID 108954
Ethyl 2,2-dimethylpentanoate
CID 521837
Ethyl 4,4-dimethylpentanoate
CID 15054024
Butyl neoheptanoate
CID 106418
Cyclobutanecarboxylic acid, 1-methyl-3-oxo-, ethyl ester
CID 45090237

Frequently Asked Questions

What is the IUPAC name of 4-oxopentyl 2,2-dimethylbutanoate?
The IUPAC name of 4-oxopentyl 2,2-dimethylbutanoate (CID 167427927) is 4-oxopentyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-oxopentyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-oxopentyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(C)=O.
What is the InChIKey of 4-oxopentyl 2,2-dimethylbutanoate?
The InChIKey is AIKFZJJNTGWKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-11(3,4)10(13)14-8-6-7-9(2)12/h5-8H2,1-4H3.
What are the key properties of 4-oxopentyl 2,2-dimethylbutanoate?
4-oxopentyl 2,2-dimethylbutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentyl 2,2-dimethylbutanoate is sourced from PubChem (CID 167427927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).