3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione

C15H18O3 — CID 20781539

IUPAC3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione
SMILESCCC(CC1C(=O)OC(=O)C1C)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-11(12-7-5-4-6-8-12)9-13-10(2)14(16)18-15(13)17/h4-8,10-11,13H,3,9H2,1-2H3
InChIKeyHZYDBYMGZAGEOB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.91
Rot. Bonds4

About 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione

3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione (PubChem CID 20781539) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione
PubChem CID20781539
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione
SMILESCCC(CC1C(=O)OC(=O)C1C)c1ccccc1
InChIInChI=1S/C15H18O3/c1-3-11(12-7-5-4-6-8-12)9-13-10(2)14(16)18-15(13)17/h4-8,10-11,13H,3,9H2,1-2H3
InChIKeyHZYDBYMGZAGEOB-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2-phenylpropyl)oxolane-2,5-dione
CID 21351325
3,4-bis(2-phenylpropyl)oxolane-2,5-dione
CID 21344826
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
CID 145217294
azane;pentan-3-ylbenzene
CID 19774895
1-cyclopenta-2,4-dien-1-ylbutan-2-ylbenzene
CID 11985593
(3R)-3-phenylpentanal
CID 12598589
2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(1-phenylpropyl)butanedioic acid
CID 54265099
pentan-3-ylbenzene;selenic acid
CID 175520254
3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione
CID 118520738
3-[2-[4-[2-(4-ethyl-2,5-dioxooxolan-3-yl)ethyl]-2,5-dioxooxolan-3-yl]ethyl]-4-methyloxolane-2,5-dione
CID 130186744
N-[(2S)-2-phenylbutyl]formamide
CID 124705740
propanoyl 4-[4-[2-[4-[4-[2,5-dioxo-4-(2-phenylethyl)oxolan-3-yl]-2,4-diphenylbutyl]-2,5-dioxooxolan-3-yl]-2-phenylethyl]-2,5-dioxooxolan-3-yl]-4-phenylbutanoate
CID 89146442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione (CID 20781539) is 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione is CCC(CC1C(=O)OC(=O)C1C)c1ccccc1.
What is the InChIKey of 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione?
The InChIKey is HZYDBYMGZAGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11(12-7-5-4-6-8-12)9-13-10(2)14(16)18-15(13)17/h4-8,10-11,13H,3,9H2,1-2H3.
What are the key properties of 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione?
3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione has a molecular weight of 246.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-phenylbutyl)oxolane-2,5-dione is sourced from PubChem (CID 20781539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).