3-oxopent-4-enyl 2,2-dimethylbutanoate

C11H18O3 — CID 58803612

IUPAC3-oxopent-4-enyl 2,2-dimethylbutanoate
SMILESC=CC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H18O3/c1-5-9(12)7-8-14-10(13)11(3,4)6-2/h5H,1,6-8H2,2-4H3
InChIKeyHGNDGSWIAQUBEF-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About 3-oxopent-4-enyl 2,2-dimethylbutanoate

3-oxopent-4-enyl 2,2-dimethylbutanoate (PubChem CID 58803612) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-oxopent-4-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-oxopent-4-enyl 2,2-dimethylbutanoate
PubChem CID58803612
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-oxopent-4-enyl 2,2-dimethylbutanoate
SMILESC=CC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H18O3/c1-5-9(12)7-8-14-10(13)11(3,4)6-2/h5H,1,6-8H2,2-4H3
InChIKeyHGNDGSWIAQUBEF-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-enyl 2,2-dimethylbutanoate?
The IUPAC name of 3-oxopent-4-enyl 2,2-dimethylbutanoate (CID 58803612) is 3-oxopent-4-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-oxopent-4-enyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-oxopent-4-enyl 2,2-dimethylbutanoate is C=CC(=O)CCOC(=O)C(C)(C)CC.
What is the InChIKey of 3-oxopent-4-enyl 2,2-dimethylbutanoate?
The InChIKey is HGNDGSWIAQUBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-9(12)7-8-14-10(13)11(3,4)6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 3-oxopent-4-enyl 2,2-dimethylbutanoate?
3-oxopent-4-enyl 2,2-dimethylbutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopent-4-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58803612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).