1-phenylmethoxyhexane-3,4-dione

C13H16O3 — CID 561127

IUPAC1-phenylmethoxyhexane-3,4-dione
SMILESCCC(=O)C(=O)CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYMYAXMYSCSUBSG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.14
Rot. Bonds7

About 1-phenylmethoxyhexane-3,4-dione

1-phenylmethoxyhexane-3,4-dione (PubChem CID 561127) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-phenylmethoxyhexane-3,4-dione.

Molecular Properties

Compound Name1-phenylmethoxyhexane-3,4-dione
PubChem CID561127
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-phenylmethoxyhexane-3,4-dione
SMILESCCC(=O)C(=O)CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyYMYAXMYSCSUBSG-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
CID 58700020
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
acetic acid;butoxymethylbenzene
CID 139463153
N-ethylsulfonyl-3-phenylmethoxypropanamide
CID 156816974
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(E)-5-phenylmethoxypent-2-enyl] 2-oxobutanoate
CID 23649615
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
CID 146165810

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyhexane-3,4-dione?
The IUPAC name of 1-phenylmethoxyhexane-3,4-dione (CID 561127) is 1-phenylmethoxyhexane-3,4-dione.
What is the SMILES notation for 1-phenylmethoxyhexane-3,4-dione?
The canonical SMILES for 1-phenylmethoxyhexane-3,4-dione is CCC(=O)C(=O)CCOCc1ccccc1.
What is the InChIKey of 1-phenylmethoxyhexane-3,4-dione?
The InChIKey is YMYAXMYSCSUBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 1-phenylmethoxyhexane-3,4-dione?
1-phenylmethoxyhexane-3,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyhexane-3,4-dione is sourced from PubChem (CID 561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).