3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione

C21H26O4 — CID 72766871

IUPAC3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(=CCC(C)C(=O)C1C(=O)OC(CC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C21H26O4/c1-13(2)12-17-20(23)18(21(24)25-17)19(22)15(4)11-10-14(3)16-8-6-5-7-9-16/h5-10,13,15,17-18H,11-12H2,1-4H3
InChIKeyJNAGJOWBESCDQR-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.84
Rot. Bonds7

About 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione

3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 72766871) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID72766871
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(=CCC(C)C(=O)C1C(=O)OC(CC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C21H26O4/c1-13(2)12-17-20(23)18(21(24)25-17)19(22)15(4)11-10-14(3)16-8-6-5-7-9-16/h5-10,13,15,17-18H,11-12H2,1-4H3
InChIKeyJNAGJOWBESCDQR-UHFFFAOYSA-N
XLogP3.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.84
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

2,8-diphenylnona-2,7-dien-5-one
CID 139864359
5-(2-methylsulfanylpropyl)-3-(2-phenylacetyl)oxolane-2,4-dione
CID 11185843
N-(2-methylpropyl)-N-(3-phenylbut-2-enyl)acetamide
CID 76600085
2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
CID 158971370
(2S,4R)-3-benzoyl-2-tert-butyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 15172348
[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
(1R,2S,3R)-2-benzoyl-3-(2-methylpropyl)cyclopropane-1-carbaldehyde
CID 134999793
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444
3-phenylbut-2-enoate
CID 6995278
5-ethylnon-2-en-2-ylbenzene
CID 139888186
[(E)-4-phenylpent-3-enyl] hydrogen carbonate
CID 70193695
4-phenylpent-3-en-2-one
CID 594380

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione (CID 72766871) is 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione is CC(=CCC(C)C(=O)C1C(=O)OC(CC(C)C)C1=O)c1ccccc1.
What is the InChIKey of 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is JNAGJOWBESCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-13(2)12-17-20(23)18(21(24)25-17)19(22)15(4)11-10-14(3)16-8-6-5-7-9-16/h5-10,13,15,17-18H,11-12H2,1-4H3.
What are the key properties of 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 342.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-phenylhex-4-enoyl)-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 72766871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).