4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one

C14H18O3 — CID 134360383

IUPAC4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
SMILESCC(=O)CCC1CCOC(c2ccccc2)O1
InChIInChI=1S/C14H18O3/c1-11(15)7-8-13-9-10-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyYFPWZXZVUWOLFY-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.86
Rot. Bonds4

About 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one

4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one (PubChem CID 134360383) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
PubChem CID134360383
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
SMILESCC(=O)CCC1CCOC(c2ccccc2)O1
InChIInChI=1S/C14H18O3/c1-11(15)7-8-13-9-10-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyYFPWZXZVUWOLFY-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl hexanoate
CID 23367
(Diethoxymethyl)benzene
CID 69884
Benzyl levulinate
CID 81359
2,5,5-Trimethyl-2-phenyl-1,3-dioxane
CID 79409
4-Phenyl-1,3-dioxane
CID 92840
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2-Phenyl-1,3-dioxane
CID 69874
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
1-Phenylethyl hexanoate
CID 103018
4-(Benzyloxy)cyclohexanone
CID 10987369

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one?
The IUPAC name of 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one (CID 134360383) is 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one.
What is the SMILES notation for 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one?
The canonical SMILES for 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one is CC(=O)CCC1CCOC(c2ccccc2)O1.
What is the InChIKey of 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one?
The InChIKey is YFPWZXZVUWOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(15)7-8-13-9-10-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3.
What are the key properties of 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one?
4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one is sourced from PubChem (CID 134360383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).