5-methoxy-2,5-dimethylhex-1-en-3-one

C9H16O2 — CID 103023337

IUPAC5-methoxy-2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)OC
InChIInChI=1S/C9H16O2/c1-7(2)8(10)6-9(3,4)11-5/h1,6H2,2-5H3
InChIKeyMKBQFPCOGXEKKZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds4

About 5-methoxy-2,5-dimethylhex-1-en-3-one

5-methoxy-2,5-dimethylhex-1-en-3-one (PubChem CID 103023337) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methoxy-2,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name5-methoxy-2,5-dimethylhex-1-en-3-one
PubChem CID103023337
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methoxy-2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)(C)OC
InChIInChI=1S/C9H16O2/c1-7(2)8(10)6-9(3,4)11-5/h1,6H2,2-5H3
InChIKeyMKBQFPCOGXEKKZ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-2-methylhex-1-en-3-one
CID 12576430
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
5-Methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
5-Methoxy-2,4-dimethylhex-1-en-3-one
CID 23565616
5-Hydroxy-2,5-dimethylhex-1-en-3-one
CID 134235850
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
CID 142682528
Methane;5-methoxy-2-methylpent-1-en-3-one
CID 158997201
2,2,5-Trimethyl-2,3-dihydro-4H-pyran-4-one
CID 71359413
6-Methoxy-6-methylhept-1-en-4-one
CID 103023085
6-Methoxy-2,6-dimethylhept-1-en-4-one
CID 103023336
6-Methoxy-2,6-dimethylhept-1-en-3-one
CID 103446342

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,5-dimethylhex-1-en-3-one?
The IUPAC name of 5-methoxy-2,5-dimethylhex-1-en-3-one (CID 103023337) is 5-methoxy-2,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 5-methoxy-2,5-dimethylhex-1-en-3-one?
The canonical SMILES for 5-methoxy-2,5-dimethylhex-1-en-3-one is C=C(C)C(=O)CC(C)(C)OC.
What is the InChIKey of 5-methoxy-2,5-dimethylhex-1-en-3-one?
The InChIKey is MKBQFPCOGXEKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)8(10)6-9(3,4)11-5/h1,6H2,2-5H3.
What are the key properties of 5-methoxy-2,5-dimethylhex-1-en-3-one?
5-methoxy-2,5-dimethylhex-1-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 103023337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).