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

4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
CID 11414387
ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
CID 53306704
2-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]ethanamine
CID 53306707
2-[(2R,4S)-2-phenyl-1,3-dioxan-4-yl]ethanamine
CID 71456971
O-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl]hydroxylamine
CID 53421244
N-methyl-1-(2-phenyl-1,3-dioxan-4-yl)methanamine
CID 58287035
O-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl]hydroxylamine;hydrochloride
CID 53421243
4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
CID 163610147
(2S,4S)-N-methoxy-N-methyl-2-phenyl-1,3-dioxane-4-carboxamide
CID 56647526
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
CID 11475618
(2S,4S)-4-[[(2R,6S)-6-ethyl-4-methylideneoxan-2-yl]methyl]-2-phenyl-1,3-dioxane
CID 88986088

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).