5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione

C14H16O4 — CID 118947181

IUPAC5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(CCCc2ccccc2)C(=O)OCOC1=O
InChIInChI=1S/C14H16O4/c1-14(12(15)17-10-18-13(14)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyHOMGOCLUPOHESA-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds4

About 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione

5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 118947181) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
PubChem CID118947181
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
SMILESCC1(CCCc2ccccc2)C(=O)OCOC1=O
InChIInChI=1S/C14H16O4/c1-14(12(15)17-10-18-13(14)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyHOMGOCLUPOHESA-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-3-(3-phenylpropyl)oxetan-2-one
CID 155351217
(4S)-4-methyl-4-(2-phenylethyl)oxolan-2-one
CID 131860744
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 22845171
(1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 57133708
2,2-dimethyl-5-phenyl-5-(3-phenylpropyl)oxolane
CID 166443548
(1S,5R)-3,6,6-trimethyl-3-(3-phenylpropyl)bicyclo[3.1.0]hexane
CID 160840078
4,4-dimethyl-1-(3-phenylpropyl)cyclohexan-1-ol
CID 10490686
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
2,6,6-trimethyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 71368033
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione (CID 118947181) is 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione is CC1(CCCc2ccccc2)C(=O)OCOC1=O.
What is the InChIKey of 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is HOMGOCLUPOHESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(12(15)17-10-18-13(14)16)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione?
5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 248.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).