4-(phenoxymethyl)cyclohexane-1,3-dione

C13H14O3 — CID 52938211

IUPAC4-(phenoxymethyl)cyclohexane-1,3-dione
SMILESO=C1CCC(COc2ccccc2)C(=O)C1
InChIInChI=1S/C13H14O3/c14-11-7-6-10(13(15)8-11)9-16-12-4-2-1-3-5-12/h1-5,10H,6-9H2
InChIKeyBHTHALFNSZBVHN-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.00
Rot. Bonds3

About 4-(phenoxymethyl)cyclohexane-1,3-dione

4-(phenoxymethyl)cyclohexane-1,3-dione (PubChem CID 52938211) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(phenoxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(phenoxymethyl)cyclohexane-1,3-dione
PubChem CID52938211
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-(phenoxymethyl)cyclohexane-1,3-dione
SMILESO=C1CCC(COc2ccccc2)C(=O)C1
InChIInChI=1S/C13H14O3/c14-11-7-6-10(13(15)8-11)9-16-12-4-2-1-3-5-12/h1-5,10H,6-9H2
InChIKeyBHTHALFNSZBVHN-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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cyclohexylmethoxybenzene
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N-methyl-N-(4-oxocyclohexyl)-3-phenoxypropanamide
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N-(4-oxocyclohexyl)-2-phenoxyacetamide
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2-(phenoxymethyl)-3,4-dihydro-2H-pyran
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(1S,5R)-3-(phenoxymethyl)bicyclo[3.2.1]octane
CID 70660865
5-benzyltriazecane-6,8-dione
CID 175905242
3-hydroxy-6-(phenoxymethyl)diazinan-4-one
CID 122197934
1-cyclopropyl-6-phenoxyhexan-1-one
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1-ethyl-4-(phenoxymethyl)piperidine
CID 91434819

Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 4-(phenoxymethyl)cyclohexane-1,3-dione (CID 52938211) is 4-(phenoxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(phenoxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(phenoxymethyl)cyclohexane-1,3-dione is O=C1CCC(COc2ccccc2)C(=O)C1.
What is the InChIKey of 4-(phenoxymethyl)cyclohexane-1,3-dione?
The InChIKey is BHTHALFNSZBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-11-7-6-10(13(15)8-11)9-16-12-4-2-1-3-5-12/h1-5,10H,6-9H2.
What are the key properties of 4-(phenoxymethyl)cyclohexane-1,3-dione?
4-(phenoxymethyl)cyclohexane-1,3-dione has a molecular weight of 218.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52938211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).