pentadecane-5,8-dione

C15H28O2 — CID 6420837

IUPACpentadecane-5,8-dione
SMILESCCCCCCCC(=O)CCC(=O)CCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-8-9-11-15(17)13-12-14(16)10-6-4-2/h3-13H2,1-2H3
InChIKeyRAVMMJHKBDGUKH-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.46
Rot. Bonds12

About pentadecane-5,8-dione

pentadecane-5,8-dione (PubChem CID 6420837) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is pentadecane-5,8-dione.

Molecular Properties

Compound Namepentadecane-5,8-dione
PubChem CID6420837
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namepentadecane-5,8-dione
SMILESCCCCCCCC(=O)CCC(=O)CCCC
InChIInChI=1S/C15H28O2/c1-3-5-7-8-9-11-15(17)13-12-14(16)10-6-4-2/h3-13H2,1-2H3
InChIKeyRAVMMJHKBDGUKH-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of pentadecane-5,8-dione?
The IUPAC name of pentadecane-5,8-dione (CID 6420837) is pentadecane-5,8-dione.
What is the SMILES notation for pentadecane-5,8-dione?
The canonical SMILES for pentadecane-5,8-dione is CCCCCCCC(=O)CCC(=O)CCCC.
What is the InChIKey of pentadecane-5,8-dione?
The InChIKey is RAVMMJHKBDGUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-7-8-9-11-15(17)13-12-14(16)10-6-4-2/h3-13H2,1-2H3.
What are the key properties of pentadecane-5,8-dione?
pentadecane-5,8-dione has a molecular weight of 240.39 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane-5,8-dione is sourced from PubChem (CID 6420837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).