3-methyl-4-tridecan-3-yloxolane-2,5-dione

C18H32O3 — CID 58805601

IUPAC3-methyl-4-tridecan-3-yloxolane-2,5-dione
SMILESCCCCCCCCCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-13-15(5-2)16-14(3)17(19)21-18(16)20/h14-16H,4-13H2,1-3H3
InChIKeyDEJQBJLTQXOLHQ-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.88
Rot. Bonds11

About 3-methyl-4-tridecan-3-yloxolane-2,5-dione

3-methyl-4-tridecan-3-yloxolane-2,5-dione (PubChem CID 58805601) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-methyl-4-tridecan-3-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-tridecan-3-yloxolane-2,5-dione
PubChem CID58805601
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name3-methyl-4-tridecan-3-yloxolane-2,5-dione
SMILESCCCCCCCCCCC(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-13-15(5-2)16-14(3)17(19)21-18(16)20/h14-16H,4-13H2,1-3H3
InChIKeyDEJQBJLTQXOLHQ-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.88
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-undecan-3-yloxolane-2,5-dione
CID 58805580
3-hexan-3-yl-4-methyloxolane-2,5-dione
CID 90441665
3-methyl-4-pentan-3-yloxolane-2,5-dione
CID 176631085
3-methyl-4-(2-methylpentadecyl)oxolane-2,5-dione
CID 118520738
3-methyl-4-(2-methyldodecyl)oxolane-2,5-dione
CID 118243848
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
3-(1,1-diethoxybutan-2-yl)-4-methyloxolane-2,5-dione
CID 18716736
3-nonyloxetane-2,4-dione
CID 87532887
3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
3-methyl-4-(1-trimethylsilylpropan-2-yl)oxolane-2,5-dione
CID 58918127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-tridecan-3-yloxolane-2,5-dione?
The IUPAC name of 3-methyl-4-tridecan-3-yloxolane-2,5-dione (CID 58805601) is 3-methyl-4-tridecan-3-yloxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-tridecan-3-yloxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-tridecan-3-yloxolane-2,5-dione is CCCCCCCCCCC(CC)C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-methyl-4-tridecan-3-yloxolane-2,5-dione?
The InChIKey is DEJQBJLTQXOLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-6-7-8-9-10-11-12-13-15(5-2)16-14(3)17(19)21-18(16)20/h14-16H,4-13H2,1-3H3.
What are the key properties of 3-methyl-4-tridecan-3-yloxolane-2,5-dione?
3-methyl-4-tridecan-3-yloxolane-2,5-dione has a molecular weight of 296.45 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-tridecan-3-yloxolane-2,5-dione is sourced from PubChem (CID 58805601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).