3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one

C13H16O4 — CID 154697506

IUPAC3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
SMILESO=C1OCCOC1CCOCc1ccccc1
InChIInChI=1S/C13H16O4/c14-13-12(16-8-9-17-13)6-7-15-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyNKZROYKNTVEGCM-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.54
Rot. Bonds5

About 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one

3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one (PubChem CID 154697506) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one.

Molecular Properties

Compound Name3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
PubChem CID154697506
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
SMILESO=C1OCCOC1CCOCc1ccccc1
InChIInChI=1S/C13H16O4/c14-13-12(16-8-9-17-13)6-7-15-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyNKZROYKNTVEGCM-UHFFFAOYSA-N
XLogP1.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylmethoxypropyl)oxolan-2-one
CID 177135266
3-(3-phenylmethoxypropanoyl)oxolan-2-one
CID 14808515
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018
5-(2-phenylmethoxyethyl)-1,3-dioxane-2-carbaldehyde
CID 174752217
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The IUPAC name of 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one (CID 154697506) is 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one.
What is the SMILES notation for 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The canonical SMILES for 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one is O=C1OCCOC1CCOCc1ccccc1.
What is the InChIKey of 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
The InChIKey is NKZROYKNTVEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13-12(16-8-9-17-13)6-7-15-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one?
3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyethyl)-1,4-dioxan-2-one is sourced from PubChem (CID 154697506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).