6-methoxyhex-1-en-3-one

C7H12O2 — CID 59702772

IUPAC6-methoxyhex-1-en-3-one
SMILESC=CC(=O)CCCOC
InChIInChI=1S/C7H12O2/c1-3-7(8)5-4-6-9-2/h3H,1,4-6H2,2H3
InChIKeyHLXNMZGNDQZKIJ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds5

About 6-methoxyhex-1-en-3-one

6-methoxyhex-1-en-3-one (PubChem CID 59702772) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 6-methoxyhex-1-en-3-one.

Molecular Properties

Compound Name6-methoxyhex-1-en-3-one
PubChem CID59702772
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name6-methoxyhex-1-en-3-one
SMILESC=CC(=O)CCCOC
InChIInChI=1S/C7H12O2/c1-3-7(8)5-4-6-9-2/h3H,1,4-6H2,2H3
InChIKeyHLXNMZGNDQZKIJ-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxyhex-1-en-3-one?
The IUPAC name of 6-methoxyhex-1-en-3-one (CID 59702772) is 6-methoxyhex-1-en-3-one.
What is the SMILES notation for 6-methoxyhex-1-en-3-one?
The canonical SMILES for 6-methoxyhex-1-en-3-one is C=CC(=O)CCCOC.
What is the InChIKey of 6-methoxyhex-1-en-3-one?
The InChIKey is HLXNMZGNDQZKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(8)5-4-6-9-2/h3H,1,4-6H2,2H3.
What are the key properties of 6-methoxyhex-1-en-3-one?
6-methoxyhex-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxyhex-1-en-3-one is sourced from PubChem (CID 59702772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).