5-methoxy-4-methylpent-1-en-3-one

C7H12O2 — CID 87955044

IUPAC5-methoxy-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)COC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h4,6H,1,5H2,2-3H3
InChIKeyXFECZEPMXBIKIO-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.02
Rot. Bonds4

About 5-methoxy-4-methylpent-1-en-3-one

5-methoxy-4-methylpent-1-en-3-one (PubChem CID 87955044) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-methoxy-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-methoxy-4-methylpent-1-en-3-one
PubChem CID87955044
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-methoxy-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)COC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h4,6H,1,5H2,2-3H3
InChIKeyXFECZEPMXBIKIO-UHFFFAOYSA-N
XLogP1.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methoxy-4-methylpent-1-en-3-one?
The IUPAC name of 5-methoxy-4-methylpent-1-en-3-one (CID 87955044) is 5-methoxy-4-methylpent-1-en-3-one.
What is the SMILES notation for 5-methoxy-4-methylpent-1-en-3-one?
The canonical SMILES for 5-methoxy-4-methylpent-1-en-3-one is C=CC(=O)C(C)COC.
What is the InChIKey of 5-methoxy-4-methylpent-1-en-3-one?
The InChIKey is XFECZEPMXBIKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(8)6(2)5-9-3/h4,6H,1,5H2,2-3H3.
What are the key properties of 5-methoxy-4-methylpent-1-en-3-one?
5-methoxy-4-methylpent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methylpent-1-en-3-one is sourced from PubChem (CID 87955044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).