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

C21H38O3 — CID 118520738

IUPAC3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCCCC(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-19-18(3)20(22)24-21(19)23/h17-19H,4-16H2,1-3H3
InChIKeyQYQVEORDYUIGDG-UHFFFAOYSA-N
MW338.53 g/mol
LogP6.05
Rot. Bonds14

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

3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione (PubChem CID 118520738) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione
PubChem CID118520738
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione
SMILESCCCCCCCCCCCCCC(C)CC1C(=O)OC(=O)C1C
InChIInChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-19-18(3)20(22)24-21(19)23/h17-19H,4-16H2,1-3H3
InChIKeyQYQVEORDYUIGDG-UHFFFAOYSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-methyldodecyl)oxolane-2,5-dione
CID 118243848
3-[2,3-dimethyl-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]-4-methyloxolane-2,5-dione
CID 145217294
3-methyl-4-undecan-3-yloxolane-2,5-dione
CID 58805580
3-methyl-4-tridecan-3-yloxolane-2,5-dione
CID 58805601
3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
CID 59704222
2-methyltridecylcyclopropane
CID 123424034
3-methyl-4-(2-methylicosyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione;3-methyl-4-(2-methyltetracosyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
CID 157391169
6-methyloctacosane
CID 22223942
(11R,17S)-11,17-dimethylhentriacontane
CID 11762375
12,22-dimethylhexatriacontane
CID 6430382
10,18-dimethyloctacosane
CID 86203537
(7R)-7-methyltetradecane
CID 163036465

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione (CID 118520738) is 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione is CCCCCCCCCCCCCC(C)CC1C(=O)OC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione?
The InChIKey is QYQVEORDYUIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-19-18(3)20(22)24-21(19)23/h17-19H,4-16H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione?
3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione has a molecular weight of 338.53 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione is sourced from PubChem (CID 118520738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).