5-methoxy-4-methylhex-3-en-2-one

C8H14O2 — CID 91542954

IUPAC5-methoxy-4-methylhex-3-en-2-one
SMILESCOC(C)C(C)=CC(C)=O
InChIInChI=1S/C8H14O2/c1-6(5-7(2)9)8(3)10-4/h5,8H,1-4H3
InChIKeyCGRKQIKOOCYPLO-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds3

About 5-methoxy-4-methylhex-3-en-2-one

5-methoxy-4-methylhex-3-en-2-one (PubChem CID 91542954) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-methoxy-4-methylhex-3-en-2-one.

Molecular Properties

Compound Name5-methoxy-4-methylhex-3-en-2-one
PubChem CID91542954
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-methoxy-4-methylhex-3-en-2-one
SMILESCOC(C)C(C)=CC(C)=O
InChIInChI=1S/C8H14O2/c1-6(5-7(2)9)8(3)10-4/h5,8H,1-4H3
InChIKeyCGRKQIKOOCYPLO-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
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-methylhex-3-en-2-one?
The IUPAC name of 5-methoxy-4-methylhex-3-en-2-one (CID 91542954) is 5-methoxy-4-methylhex-3-en-2-one.
What is the SMILES notation for 5-methoxy-4-methylhex-3-en-2-one?
The canonical SMILES for 5-methoxy-4-methylhex-3-en-2-one is COC(C)C(C)=CC(C)=O.
What is the InChIKey of 5-methoxy-4-methylhex-3-en-2-one?
The InChIKey is CGRKQIKOOCYPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(5-7(2)9)8(3)10-4/h5,8H,1-4H3.
What are the key properties of 5-methoxy-4-methylhex-3-en-2-one?
5-methoxy-4-methylhex-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methylhex-3-en-2-one is sourced from PubChem (CID 91542954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).