4-ethoxy-3,3-dimethylpent-4-en-2-one

C9H16O2 — CID 88884190

IUPAC4-ethoxy-3,3-dimethylpent-4-en-2-one
SMILESC=C(OCC)C(C)(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-6-11-8(3)9(4,5)7(2)10/h3,6H2,1-2,4-5H3
InChIKeyUBZFVXHJXNRJOJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About 4-ethoxy-3,3-dimethylpent-4-en-2-one

4-ethoxy-3,3-dimethylpent-4-en-2-one (PubChem CID 88884190) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-ethoxy-3,3-dimethylpent-4-en-2-one.

Molecular Properties

Compound Name4-ethoxy-3,3-dimethylpent-4-en-2-one
PubChem CID88884190
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-ethoxy-3,3-dimethylpent-4-en-2-one
SMILESC=C(OCC)C(C)(C)C(C)=O
InChIInChI=1S/C9H16O2/c1-6-11-8(3)9(4,5)7(2)10/h3,6H2,1-2,4-5H3
InChIKeyUBZFVXHJXNRJOJ-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,3-dimethylpent-4-en-2-one?
The IUPAC name of 4-ethoxy-3,3-dimethylpent-4-en-2-one (CID 88884190) is 4-ethoxy-3,3-dimethylpent-4-en-2-one.
What is the SMILES notation for 4-ethoxy-3,3-dimethylpent-4-en-2-one?
The canonical SMILES for 4-ethoxy-3,3-dimethylpent-4-en-2-one is C=C(OCC)C(C)(C)C(C)=O.
What is the InChIKey of 4-ethoxy-3,3-dimethylpent-4-en-2-one?
The InChIKey is UBZFVXHJXNRJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-11-8(3)9(4,5)7(2)10/h3,6H2,1-2,4-5H3.
What are the key properties of 4-ethoxy-3,3-dimethylpent-4-en-2-one?
4-ethoxy-3,3-dimethylpent-4-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,3-dimethylpent-4-en-2-one is sourced from PubChem (CID 88884190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).