5-methyl-1-phenoxyhex-5-en-3-one

C13H16O2 — CID 79180149

IUPAC5-methyl-1-phenoxyhex-5-en-3-one
SMILESC=C(C)CC(=O)CCOc1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)10-12(14)8-9-15-13-6-4-3-5-7-13/h3-7H,1,8-10H2,2H3
InChIKeyZEMXRFTXWQXWEO-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.99
Rot. Bonds6

About 5-methyl-1-phenoxyhex-5-en-3-one

5-methyl-1-phenoxyhex-5-en-3-one (PubChem CID 79180149) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-methyl-1-phenoxyhex-5-en-3-one.

Molecular Properties

Compound Name5-methyl-1-phenoxyhex-5-en-3-one
PubChem CID79180149
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name5-methyl-1-phenoxyhex-5-en-3-one
SMILESC=C(C)CC(=O)CCOc1ccccc1
InChIInChI=1S/C13H16O2/c1-11(2)10-12(14)8-9-15-13-6-4-3-5-7-13/h3-7H,1,8-10H2,2H3
InChIKeyZEMXRFTXWQXWEO-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-phenoxyhexan-3-one
CID 60797707
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CID 142743805
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CID 63411817
1,1,1-trifluoro-5-phenoxypentan-3-one
CID 94504736
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CID 104803011
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CID 175105332
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CID 15317639
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propyl 3-phenoxypropanoate
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenoxyhex-5-en-3-one?
The IUPAC name of 5-methyl-1-phenoxyhex-5-en-3-one (CID 79180149) is 5-methyl-1-phenoxyhex-5-en-3-one.
What is the SMILES notation for 5-methyl-1-phenoxyhex-5-en-3-one?
The canonical SMILES for 5-methyl-1-phenoxyhex-5-en-3-one is C=C(C)CC(=O)CCOc1ccccc1.
What is the InChIKey of 5-methyl-1-phenoxyhex-5-en-3-one?
The InChIKey is ZEMXRFTXWQXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-11(2)10-12(14)8-9-15-13-6-4-3-5-7-13/h3-7H,1,8-10H2,2H3.
What are the key properties of 5-methyl-1-phenoxyhex-5-en-3-one?
5-methyl-1-phenoxyhex-5-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenoxyhex-5-en-3-one is sourced from PubChem (CID 79180149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).