3-methoxy-3-methylpent-4-en-2-one

C7H12O2 — CID 20501760

IUPAC3-methoxy-3-methylpent-4-en-2-one
SMILESC=CC(C)(OC)C(C)=O
InChIInChI=1S/C7H12O2/c1-5-7(3,9-4)6(2)8/h5H,1H2,2-4H3
InChIKeyVVTAUMVZXIZCJD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds3

About 3-methoxy-3-methylpent-4-en-2-one

3-methoxy-3-methylpent-4-en-2-one (PubChem CID 20501760) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methoxy-3-methylpent-4-en-2-one.

Molecular Properties

Compound Name3-methoxy-3-methylpent-4-en-2-one
PubChem CID20501760
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methoxy-3-methylpent-4-en-2-one
SMILESC=CC(C)(OC)C(C)=O
InChIInChI=1S/C7H12O2/c1-5-7(3,9-4)6(2)8/h5H,1H2,2-4H3
InChIKeyVVTAUMVZXIZCJD-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylpent-4-en-2-one?
The IUPAC name of 3-methoxy-3-methylpent-4-en-2-one (CID 20501760) is 3-methoxy-3-methylpent-4-en-2-one.
What is the SMILES notation for 3-methoxy-3-methylpent-4-en-2-one?
The canonical SMILES for 3-methoxy-3-methylpent-4-en-2-one is C=CC(C)(OC)C(C)=O.
What is the InChIKey of 3-methoxy-3-methylpent-4-en-2-one?
The InChIKey is VVTAUMVZXIZCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-7(3,9-4)6(2)8/h5H,1H2,2-4H3.
What are the key properties of 3-methoxy-3-methylpent-4-en-2-one?
3-methoxy-3-methylpent-4-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylpent-4-en-2-one is sourced from PubChem (CID 20501760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).