(E)-1-methoxyhex-4-en-3-one

C7H12O2 — CID 14907387

IUPAC(E)-1-methoxyhex-4-en-3-one
SMILESC/C=C/C(=O)CCOC
InChIInChI=1S/C7H12O2/c1-3-4-7(8)5-6-9-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyIJRKCRICHQXRSC-ONEGZZNKSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About (E)-1-methoxyhex-4-en-3-one

(E)-1-methoxyhex-4-en-3-one (PubChem CID 14907387) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-1-methoxyhex-4-en-3-one.

Molecular Properties

Compound Name(E)-1-methoxyhex-4-en-3-one
PubChem CID14907387
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-1-methoxyhex-4-en-3-one
SMILESC/C=C/C(=O)CCOC
InChIInChI=1S/C7H12O2/c1-3-4-7(8)5-6-9-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyIJRKCRICHQXRSC-ONEGZZNKSA-N
XLogP1.17
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 ≤ 51.17
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 (E)-1-methoxyhex-4-en-3-one?
The IUPAC name of (E)-1-methoxyhex-4-en-3-one (CID 14907387) is (E)-1-methoxyhex-4-en-3-one.
What is the SMILES notation for (E)-1-methoxyhex-4-en-3-one?
The canonical SMILES for (E)-1-methoxyhex-4-en-3-one is C/C=C/C(=O)CCOC.
What is the InChIKey of (E)-1-methoxyhex-4-en-3-one?
The InChIKey is IJRKCRICHQXRSC-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-7(8)5-6-9-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-1-methoxyhex-4-en-3-one?
(E)-1-methoxyhex-4-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxyhex-4-en-3-one is sourced from PubChem (CID 14907387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).