3-pentyltridecane-2,5-dione

C18H34O2 — CID 54152418

IUPAC3-pentyltridecane-2,5-dione
SMILESCCCCCCCCC(=O)CC(CCCCC)C(C)=O
InChIInChI=1S/C18H34O2/c1-4-6-8-9-10-12-14-18(20)15-17(16(3)19)13-11-7-5-2/h17H,4-15H2,1-3H3
InChIKeyOIQOOWXRNAEVIR-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.48
Rot. Bonds14

About 3-pentyltridecane-2,5-dione

3-pentyltridecane-2,5-dione (PubChem CID 54152418) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-pentyltridecane-2,5-dione.

Molecular Properties

Compound Name3-pentyltridecane-2,5-dione
PubChem CID54152418
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name3-pentyltridecane-2,5-dione
SMILESCCCCCCCCC(=O)CC(CCCCC)C(C)=O
InChIInChI=1S/C18H34O2/c1-4-6-8-9-10-12-14-18(20)15-17(16(3)19)13-11-7-5-2/h17H,4-15H2,1-3H3
InChIKeyOIQOOWXRNAEVIR-UHFFFAOYSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-pentyltridecane-2,5-dione?
The IUPAC name of 3-pentyltridecane-2,5-dione (CID 54152418) is 3-pentyltridecane-2,5-dione.
What is the SMILES notation for 3-pentyltridecane-2,5-dione?
The canonical SMILES for 3-pentyltridecane-2,5-dione is CCCCCCCCC(=O)CC(CCCCC)C(C)=O.
What is the InChIKey of 3-pentyltridecane-2,5-dione?
The InChIKey is OIQOOWXRNAEVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-6-8-9-10-12-14-18(20)15-17(16(3)19)13-11-7-5-2/h17H,4-15H2,1-3H3.
What are the key properties of 3-pentyltridecane-2,5-dione?
3-pentyltridecane-2,5-dione has a molecular weight of 282.47 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyltridecane-2,5-dione is sourced from PubChem (CID 54152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).