3-(methoxymethyl)hex-5-en-2-one

C8H14O2 — CID 58838622

IUPAC3-(methoxymethyl)hex-5-en-2-one
SMILESC=CCC(COC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-8(6-10-3)7(2)9/h4,8H,1,5-6H2,2-3H3
InChIKeyLABWTYRJMPSNDQ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.41
Rot. Bonds5

About 3-(methoxymethyl)hex-5-en-2-one

3-(methoxymethyl)hex-5-en-2-one (PubChem CID 58838622) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(methoxymethyl)hex-5-en-2-one.

Molecular Properties

Compound Name3-(methoxymethyl)hex-5-en-2-one
PubChem CID58838622
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-(methoxymethyl)hex-5-en-2-one
SMILESC=CCC(COC)C(C)=O
InChIInChI=1S/C8H14O2/c1-4-5-8(6-10-3)7(2)9/h4,8H,1,5-6H2,2-3H3
InChIKeyLABWTYRJMPSNDQ-UHFFFAOYSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.41
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-(methoxymethyl)hex-5-en-2-one?
The IUPAC name of 3-(methoxymethyl)hex-5-en-2-one (CID 58838622) is 3-(methoxymethyl)hex-5-en-2-one.
What is the SMILES notation for 3-(methoxymethyl)hex-5-en-2-one?
The canonical SMILES for 3-(methoxymethyl)hex-5-en-2-one is C=CCC(COC)C(C)=O.
What is the InChIKey of 3-(methoxymethyl)hex-5-en-2-one?
The InChIKey is LABWTYRJMPSNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-8(6-10-3)7(2)9/h4,8H,1,5-6H2,2-3H3.
What are the key properties of 3-(methoxymethyl)hex-5-en-2-one?
3-(methoxymethyl)hex-5-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)hex-5-en-2-one is sourced from PubChem (CID 58838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).