5-methoxy-5-methylhex-1-en-3-one

C8H14O2 — CID 103023324

IUPAC5-methoxy-5-methylhex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)OC
InChIInChI=1S/C8H14O2/c1-5-7(9)6-8(2,3)10-4/h5H,1,6H2,2-4H3
InChIKeyUSPDNQYEUPEOLG-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds4

About 5-methoxy-5-methylhex-1-en-3-one

5-methoxy-5-methylhex-1-en-3-one (PubChem CID 103023324) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 5-methoxy-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name5-methoxy-5-methylhex-1-en-3-one
PubChem CID103023324
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name5-methoxy-5-methylhex-1-en-3-one
SMILESC=CC(=O)CC(C)(C)OC
InChIInChI=1S/C8H14O2/c1-5-7(9)6-8(2,3)10-4/h5H,1,6H2,2-4H3
InChIKeyUSPDNQYEUPEOLG-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-5-methylhex-1-en-3-one?
The IUPAC name of 5-methoxy-5-methylhex-1-en-3-one (CID 103023324) is 5-methoxy-5-methylhex-1-en-3-one.
What is the SMILES notation for 5-methoxy-5-methylhex-1-en-3-one?
The canonical SMILES for 5-methoxy-5-methylhex-1-en-3-one is C=CC(=O)CC(C)(C)OC.
What is the InChIKey of 5-methoxy-5-methylhex-1-en-3-one?
The InChIKey is USPDNQYEUPEOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-7(9)6-8(2,3)10-4/h5H,1,6H2,2-4H3.
What are the key properties of 5-methoxy-5-methylhex-1-en-3-one?
5-methoxy-5-methylhex-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methylhex-1-en-3-one is sourced from PubChem (CID 103023324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).