5,5-dimethoxypent-3-en-2-one

C7H12O3 — CID 73182572

IUPAC5,5-dimethoxypent-3-en-2-one
SMILESCOC(C=CC(C)=O)OC
InChIInChI=1S/C7H12O3/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyRSTWITPJTXXNLJ-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds4

About 5,5-dimethoxypent-3-en-2-one

5,5-dimethoxypent-3-en-2-one (PubChem CID 73182572) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 5,5-dimethoxypent-3-en-2-one.

Molecular Properties

Compound Name5,5-dimethoxypent-3-en-2-one
PubChem CID73182572
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name5,5-dimethoxypent-3-en-2-one
SMILESCOC(C=CC(C)=O)OC
InChIInChI=1S/C7H12O3/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3
InChIKeyRSTWITPJTXXNLJ-UHFFFAOYSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxypent-3-en-2-one?
The IUPAC name of 5,5-dimethoxypent-3-en-2-one (CID 73182572) is 5,5-dimethoxypent-3-en-2-one.
What is the SMILES notation for 5,5-dimethoxypent-3-en-2-one?
The canonical SMILES for 5,5-dimethoxypent-3-en-2-one is COC(C=CC(C)=O)OC.
What is the InChIKey of 5,5-dimethoxypent-3-en-2-one?
The InChIKey is RSTWITPJTXXNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)4-5-7(9-2)10-3/h4-5,7H,1-3H3.
What are the key properties of 5,5-dimethoxypent-3-en-2-one?
5,5-dimethoxypent-3-en-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypent-3-en-2-one is sourced from PubChem (CID 73182572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).