5-methoxy-5-methylhept-1-en-4-one

C9H16O2 — CID 116746494

IUPAC5-methoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)OC
InChIInChI=1S/C9H16O2/c1-5-7-8(10)9(3,6-2)11-4/h5H,1,6-7H2,2-4H3
InChIKeyHJRIPMQOTNHVRP-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds5

About 5-methoxy-5-methylhept-1-en-4-one

5-methoxy-5-methylhept-1-en-4-one (PubChem CID 116746494) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methoxy-5-methylhept-1-en-4-one.

Molecular Properties

Compound Name5-methoxy-5-methylhept-1-en-4-one
PubChem CID116746494
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methoxy-5-methylhept-1-en-4-one
SMILESC=CCC(=O)C(C)(CC)OC
InChIInChI=1S/C9H16O2/c1-5-7-8(10)9(3,6-2)11-4/h5H,1,6-7H2,2-4H3
InChIKeyHJRIPMQOTNHVRP-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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 5-methoxy-5-methylhept-1-en-4-one?
The IUPAC name of 5-methoxy-5-methylhept-1-en-4-one (CID 116746494) is 5-methoxy-5-methylhept-1-en-4-one.
What is the SMILES notation for 5-methoxy-5-methylhept-1-en-4-one?
The canonical SMILES for 5-methoxy-5-methylhept-1-en-4-one is C=CCC(=O)C(C)(CC)OC.
What is the InChIKey of 5-methoxy-5-methylhept-1-en-4-one?
The InChIKey is HJRIPMQOTNHVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-8(10)9(3,6-2)11-4/h5H,1,6-7H2,2-4H3.
What are the key properties of 5-methoxy-5-methylhept-1-en-4-one?
5-methoxy-5-methylhept-1-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methylhept-1-en-4-one is sourced from PubChem (CID 116746494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).