5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione

C14H16O4 — CID 67881948

IUPAC5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione
SMILESCC1CC(=O)OC(C(C)c2ccccc2)OC1=O
InChIInChI=1S/C14H16O4/c1-9-8-12(15)17-14(18-13(9)16)10(2)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3
InChIKeyQVZAXIJEIDNKGO-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.24
Rot. Bonds2

About 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione

5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione (PubChem CID 67881948) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione
PubChem CID67881948
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione
SMILESCC1CC(=O)OC(C(C)c2ccccc2)OC1=O
InChIInChI=1S/C14H16O4/c1-9-8-12(15)17-14(18-13(9)16)10(2)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3
InChIKeyQVZAXIJEIDNKGO-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(1-phenylethyl)-2,5-dihydropyran-6-one
CID 12063901
4-(1-phenylethyl)cyclopentane-1,3-dione
CID 58697779
(2R,3R)-5-oxo-2-phenyloxolane-3-carboxylic acid;1-phenylethanamine
CID 10131410
trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
CID 14468495
3-methyl-4-(1-phenylethyl)piperidine-2,6-dione
CID 79317878
1,3-dimethyl-4-(1-phenylethyl)pyrrolidine-2,5-dione
CID 59687464
3-benzhydryl-2-methylcyclobutan-1-one
CID 13283418
(6S)-6-methyl-4-[(1S)-1-phenylethyl]morpholine-2,5-dione
CID 10955462
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
1-methyl-4-[(1S)-1-phenylethyl]imidazolidin-2-one
CID 24752970
7-methoxy-2-(1-phenylethyl)-2,3-dihydrochromen-4-one
CID 114672307
(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
CID 86739366

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione?
The IUPAC name of 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione (CID 67881948) is 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione?
The canonical SMILES for 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione is CC1CC(=O)OC(C(C)c2ccccc2)OC1=O.
What is the InChIKey of 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione?
The InChIKey is QVZAXIJEIDNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-8-12(15)17-14(18-13(9)16)10(2)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3.
What are the key properties of 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione?
5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione has a molecular weight of 248.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-phenylethyl)-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 67881948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).