1-methoxypent-1-en-3-one

C6H10O2 — CID 15301707

IUPAC1-methoxypent-1-en-3-one
SMILESCCC(=O)C=COC
InChIInChI=1S/C6H10O2/c1-3-6(7)4-5-8-2/h4-5H,3H2,1-2H3
InChIKeyQOHMGJABWHDJCY-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.13
Rot. Bonds3

About 1-methoxypent-1-en-3-one

1-methoxypent-1-en-3-one (PubChem CID 15301707) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1-methoxypent-1-en-3-one.

Molecular Properties

Compound Name1-methoxypent-1-en-3-one
PubChem CID15301707
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1-methoxypent-1-en-3-one
SMILESCCC(=O)C=COC
InChIInChI=1S/C6H10O2/c1-3-6(7)4-5-8-2/h4-5H,3H2,1-2H3
InChIKeyQOHMGJABWHDJCY-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4H-pyran-4-one
CID 7968
(1E)-1-methoxy-4-methylpent-1-en-3-one
CID 18458636
4-Methoxybut-3-en-2-one
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
4-Methoxy-3-buten-2-one
CID 643837
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
Oxymethylenmethylaethylketon
CID 12637148
1,6-Diethoxy-1,5-hexadiene-3,4-dione
CID 15212973
b-Methoxy-ethyl vinyl ketone
CID 19814558

Frequently Asked Questions

What is the IUPAC name of 1-methoxypent-1-en-3-one?
The IUPAC name of 1-methoxypent-1-en-3-one (CID 15301707) is 1-methoxypent-1-en-3-one.
What is the SMILES notation for 1-methoxypent-1-en-3-one?
The canonical SMILES for 1-methoxypent-1-en-3-one is CCC(=O)C=COC.
What is the InChIKey of 1-methoxypent-1-en-3-one?
The InChIKey is QOHMGJABWHDJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-6(7)4-5-8-2/h4-5H,3H2,1-2H3.
What are the key properties of 1-methoxypent-1-en-3-one?
1-methoxypent-1-en-3-one has a molecular weight of 114.14 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypent-1-en-3-one is sourced from PubChem (CID 15301707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).